Molecule SMILES: CC1=CC(C)(CC1)C=O
Rotational constants A, B, C (GHz): 2.50436, 1.20901, 1.11226
Dipole moment mu (Debye): 2.5546
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1257.2293
Zero-point vibrational energy (Hartree): 0.180831
Internal energy at 0 K (Hartree): -387.128693
Internal energy at 298.15 K (Hartree): -387.119074
Enthalpy at 298.15 K (Hartree): -387.118129
Free energy at 298.15 K (Hartree): -387.163178
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -2062.4099849581
Atomization energy at 298.15 K (kcal/mol): -2075.0386035831
Atomization enthalpy at 298.15 K (kcal/mol): -2086.892876102
Atomization free energy at 298.15 K (kcal/mol): -1921.4237728741