Molecule SMILES: [O-]C(=O)C1C=CNC1=[NH2+]
Rotational constants A, B, C (GHz): 2.36791, 1.0865, 0.86743
Dipole moment mu (Debye): 1.3451
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1315.5877
Zero-point vibrational energy (Hartree): 0.11171
Internal energy at 0 K (Hartree): -454.032984
Internal energy at 298.15 K (Hartree): -454.02317
Enthalpy at 298.15 K (Hartree): -454.022225
Free energy at 298.15 K (Hartree): -454.071699
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1569.1527704541
Atomization energy at 298.15 K (kcal/mol): -1576.3258258331
Atomization enthalpy at 298.15 K (kcal/mol): -1584.622122322
Atomization free energy at 298.15 K (kcal/mol): -1470.0615692461