Molecule SMILES: CC1=CC(=O)C(=NO)C1
Rotational constants A, B, C (GHz): 3.48585, 1.1632, 0.88163
Dipole moment mu (Debye): 3.9552
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1268.512
Zero-point vibrational energy (Hartree): 0.123147
Internal energy at 0 K (Hartree): -437.882304
Internal energy at 298.15 K (Hartree): -437.873788
Enthalpy at 298.15 K (Hartree): -437.872844
Free energy at 298.15 K (Hartree): -437.915584
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1623.2038856781
Atomization energy at 298.15 K (kcal/mol): -1632.080627992
Atomization enthalpy at 298.15 K (kcal/mol): -1640.970547995
Atomization free energy at 298.15 K (kcal/mol): -1514.3247990881