Molecule SMILES: CC([NH3+])C1=C([O-])C=NO1
Rotational constants A, B, C (GHz): 1.93266, 1.22665, 0.75685
Dipole moment mu (Debye): 1.6178
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1472.9341
Zero-point vibrational energy (Hartree): 0.131314
Internal energy at 0 K (Hartree): -455.124969
Internal energy at 298.15 K (Hartree): -455.11413
Enthalpy at 298.15 K (Hartree): -455.113185
Free energy at 298.15 K (Hartree): -455.161791
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1626.5315659051
Atomization energy at 298.15 K (kcal/mol): -1634.838530047
Atomization enthalpy at 298.15 K (kcal/mol): -1644.3208185461
Atomization free energy at 298.15 K (kcal/mol): -1512.8815283881