Molecule SMILES: CC(O)C1(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.84386, 1.31976, 1.25158
Dipole moment mu (Debye): 2.2274
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1134.4057
Zero-point vibrational energy (Hartree): 0.18228
Internal energy at 0 K (Hartree): -424.169921
Internal energy at 298.15 K (Hartree): -424.161197
Enthalpy at 298.15 K (Hartree): -424.160252
Free energy at 298.15 K (Hartree): -424.202851
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1951.605073247
Atomization energy at 298.15 K (kcal/mol): -1964.794684918
Atomization enthalpy at 298.15 K (kcal/mol): -1976.648957437
Atomization free energy at 298.15 K (kcal/mol): -1809.3870609961