Molecule SMILES: CC1(O)C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.48865, 1.68551, 1.36296
Dipole moment mu (Debye): 2.9583
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1011.4868
Zero-point vibrational energy (Hartree): 0.158304
Internal energy at 0 K (Hartree): -460.127951
Internal energy at 298.15 K (Hartree): -460.119435
Enthalpy at 298.15 K (Hartree): -460.11849
Free energy at 298.15 K (Hartree): -460.16029
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1788.9352876681
Atomization energy at 298.15 K (kcal/mol): -1800.4776882141
Atomization enthalpy at 298.15 K (kcal/mol): -1811.1459687231
Atomization free energy at 298.15 K (kcal/mol): -1659.461355698