Molecule SMILES: CC1(CC=O)CC(O)C1
Rotational constants A, B, C (GHz): 3.54354, 0.85514, 0.79838
Dipole moment mu (Debye): 2.2093
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1482.3219
Zero-point vibrational energy (Hartree): 0.179798
Internal energy at 0 K (Hartree): -424.224813
Internal energy at 298.15 K (Hartree): -424.214911
Enthalpy at 298.15 K (Hartree): -424.213967
Free energy at 298.15 K (Hartree): -424.259984
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -1986.0502972751
Atomization energy at 298.15 K (kcal/mol): -1998.500703344
Atomization enthalpy at 298.15 K (kcal/mol): -2010.3556033721
Atomization free energy at 298.15 K (kcal/mol): -1845.238532693