Molecule SMILES: CC1(CO)CC(O)C1O
Rotational constants A, B, C (GHz): 2.68616, 1.15888, 0.9833
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1275.1079
Zero-point vibrational energy (Hartree): 0.180451
Internal energy at 0 K (Hartree): -461.342069
Internal energy at 298.15 K (Hartree): -461.331891
Enthalpy at 298.15 K (Hartree): -461.330947
Free energy at 298.15 K (Hartree): -461.376849
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -1922.9536398161
Atomization energy at 298.15 K (kcal/mol): -1935.230225892
Atomization enthalpy at 298.15 K (kcal/mol): -1947.08512592
Atomization free energy at 298.15 K (kcal/mol): -1781.6404955431