Molecule SMILES: CCC(=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.23892, 0.90778, 0.86559
Dipole moment mu (Debye): 1.6819
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1475.0801
Zero-point vibrational energy (Hartree): 0.179046
Internal energy at 0 K (Hartree): -424.243612
Internal energy at 298.15 K (Hartree): -424.23316
Enthalpy at 298.15 K (Hartree): -424.232216
Free energy at 298.15 K (Hartree): -424.279282
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -1997.8468389661
Atomization energy at 298.15 K (kcal/mol): -2009.952115085
Atomization enthalpy at 298.15 K (kcal/mol): -2021.807015113
Atomization free energy at 298.15 K (kcal/mol): -1857.3482013751