Molecule SMILES: CC(=NO)C1CC1C=O
Rotational constants A, B, C (GHz): 2.47306, 1.16271, 0.84654
Dipole moment mu (Debye): 3.6083
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1348.9548
Zero-point vibrational energy (Hartree): 0.144687
Internal energy at 0 K (Hartree): -439.044129
Internal energy at 298.15 K (Hartree): -439.034381
Enthalpy at 298.15 K (Hartree): -439.033437
Free energy at 298.15 K (Hartree): -439.080114
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1724.407909689
Atomization energy at 298.15 K (kcal/mol): -1734.288666403
Atomization enthalpy at 298.15 K (kcal/mol): -1744.364578416
Atomization free energy at 298.15 K (kcal/mol): -1603.855273172