Molecule SMILES: [NH3+]CC1=C([O-])C=NO1
Rotational constants A, B, C (GHz): 3.6352, 1.24175, 0.93011
Dipole moment mu (Debye): 2.0762
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1192.3387
Zero-point vibrational energy (Hartree): 0.102729
Internal energy at 0 K (Hartree): -415.8251
Internal energy at 298.15 K (Hartree): -415.815546
Enthalpy at 298.15 K (Hartree): -415.814602
Free energy at 298.15 K (Hartree): -415.860779
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1342.5517404461
Atomization energy at 298.15 K (kcal/mol): -1348.998767912
Atomization enthalpy at 298.15 K (kcal/mol): -1356.703323414
Atomization free energy at 298.15 K (kcal/mol): -1250.682540319