Molecule SMILES: CC1CC(C1)C=O
Rotational constants A, B, C (GHz): 7.45043, 1.39811, 1.34015
Dipole moment mu (Debye): 3.0097
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 930.7486
Zero-point vibrational energy (Hartree): 0.147503
Internal energy at 0 K (Hartree): -309.722373
Internal energy at 298.15 K (Hartree): -309.714878
Enthalpy at 298.15 K (Hartree): -309.713934
Free energy at 298.15 K (Hartree): -309.754416
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1615.479249888
Atomization energy at 298.15 K (kcal/mol): -1625.885231635
Atomization enthalpy at 298.15 K (kcal/mol): -1635.369402661
Atomization free energy at 298.15 K (kcal/mol): -1504.585859408