Molecule SMILES: OC1CC2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.71066, 1.52369, 1.20584
Dipole moment mu (Debye): 3.0309
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1060.8729
Zero-point vibrational energy (Hartree): 0.15898
Internal energy at 0 K (Hartree): -460.14933
Internal energy at 298.15 K (Hartree): -460.140939
Enthalpy at 298.15 K (Hartree): -460.139995
Free energy at 298.15 K (Hartree): -460.181447
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1802.3508025791
Atomization energy at 298.15 K (kcal/mol): -1813.97164175
Atomization enthalpy at 298.15 K (kcal/mol): -1824.640549768
Atomization free energy at 298.15 K (kcal/mol): -1672.737563611