Molecule SMILES: CC1(O)CC(CO)C1O
Rotational constants A, B, C (GHz): 2.51435, 1.13907, 0.99962
Dipole moment mu (Debye): 1.5303
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1290.2377
Zero-point vibrational energy (Hartree): 0.179697
Internal energy at 0 K (Hartree): -461.342692
Internal energy at 298.15 K (Hartree): -461.332265
Enthalpy at 298.15 K (Hartree): -461.331321
Free energy at 298.15 K (Hartree): -461.377646
Heat capacity at 298.15 K (cal/mol K): 38.782
Atomization energy at 0 K (kcal/mol): -1923.3445779231
Atomization energy at 298.15 K (kcal/mol): -1935.464914258
Atomization enthalpy at 298.15 K (kcal/mol): -1947.319814286
Atomization free energy at 298.15 K (kcal/mol): -1782.1406202161