Molecule SMILES: CC1CC(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.46532, 1.45564, 1.00963
Dipole moment mu (Debye): 1.7014
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1186.1221
Zero-point vibrational energy (Hartree): 0.158282
Internal energy at 0 K (Hartree): -460.189063
Internal energy at 298.15 K (Hartree): -460.17987
Enthalpy at 298.15 K (Hartree): -460.178926
Free energy at 298.15 K (Hartree): -460.223372
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1827.2836176761
Atomization energy at 298.15 K (kcal/mol): -1838.401194629
Atomization enthalpy at 298.15 K (kcal/mol): -1849.070102647
Atomization free energy at 298.15 K (kcal/mol): -1699.045878436