Molecule SMILES: NC1=NOC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 2.9858, 0.95432, 0.72629
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1381
Electronic spatial extent r2 (Bohr^2): 1518.2193
Zero-point vibrational energy (Hartree): 0.119722
Internal energy at 0 K (Hartree): -471.178994
Internal energy at 298.15 K (Hartree): -471.167969
Enthalpy at 298.15 K (Hartree): -471.167025
Free energy at 298.15 K (Hartree): -471.216317
Heat capacity at 298.15 K (cal/mol K): 37.58
Atomization energy at 0 K (kcal/mol): -1511.828568286
Atomization energy at 298.15 K (kcal/mol): -1519.129635501
Atomization enthalpy at 298.15 K (kcal/mol): -1528.019555504
Atomization free energy at 298.15 K (kcal/mol): -1404.870286745