Molecule SMILES: CC([NH3+])C1=NOC=C1[O-]
Rotational constants A, B, C (GHz): 2.55025, 1.52738, 0.98884
Dipole moment mu (Debye): 3.6468
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1160.0445
Zero-point vibrational energy (Hartree): 0.136993
Internal energy at 0 K (Hartree): -455.134939
Internal energy at 298.15 K (Hartree): -455.126694
Enthalpy at 298.15 K (Hartree): -455.12575
Free energy at 298.15 K (Hartree): -455.167804
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1632.787830635
Atomization energy at 298.15 K (kcal/mol): -1642.722553123
Atomization enthalpy at 298.15 K (kcal/mol): -1652.2054691311
Atomization free energy at 298.15 K (kcal/mol): -1516.6547400051