Molecule SMILES: CC1C(CO)CC1(C)O
Rotational constants A, B, C (GHz): 2.41314, 1.12653, 0.97986
Dipole moment mu (Debye): 1.9657
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1345.9073
Zero-point vibrational energy (Hartree): 0.20329
Internal energy at 0 K (Hartree): -425.41523
Internal energy at 298.15 K (Hartree): -425.404677
Enthalpy at 298.15 K (Hartree): -425.403732
Free energy at 298.15 K (Hartree): -425.45012
Heat capacity at 298.15 K (cal/mol K): 39.924
Atomization energy at 0 K (kcal/mol): -2105.1960586141
Atomization energy at 298.15 K (kcal/mol): -2119.015061812
Atomization enthalpy at 298.15 K (kcal/mol): -2132.055326341
Atomization free energy at 298.15 K (kcal/mol): -1950.8370022311