Molecule SMILES: CC1=CCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.20016, 1.72764, 0.97938
Dipole moment mu (Debye): 2.6931
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1156.3556
Zero-point vibrational energy (Hartree): 0.123132
Internal energy at 0 K (Hartree): -437.880871
Internal energy at 298.15 K (Hartree): -437.872381
Enthalpy at 298.15 K (Hartree): -437.871437
Free energy at 298.15 K (Hartree): -437.914024
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1622.3046652811
Atomization energy at 298.15 K (kcal/mol): -1631.1977228291
Atomization enthalpy at 298.15 K (kcal/mol): -1640.0876428321
Atomization free energy at 298.15 K (kcal/mol): -1513.345885048