Molecule SMILES: C[C-]1OC(=[NH2+])C=CC1=O
Rotational constants A, B, C (GHz): 2.9856, 1.43641, 0.97656
Dipole moment mu (Debye): 7.0188
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1083
Electronic spatial extent r2 (Bohr^2): 1157.7655
Zero-point vibrational energy (Hartree): 0.123287
Internal energy at 0 K (Hartree): -437.90986
Internal energy at 298.15 K (Hartree): -437.901204
Enthalpy at 298.15 K (Hartree): -437.900259
Free energy at 298.15 K (Hartree): -437.943666
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1640.495523682
Atomization energy at 298.15 K (kcal/mol): -1649.284414736
Atomization enthalpy at 298.15 K (kcal/mol): -1658.17370723
Atomization free energy at 298.15 K (kcal/mol): -1531.946506826