Molecule SMILES: OC(CC1CO1)C1CO1
Rotational constants A, B, C (GHz): 3.32809, 0.85086, 0.7572
Dipole moment mu (Debye): 2.8452
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1524.4554
Zero-point vibrational energy (Hartree): 0.157051
Internal energy at 0 K (Hartree): -460.104916
Internal energy at 298.15 K (Hartree): -460.095492
Enthalpy at 298.15 K (Hartree): -460.094547
Free energy at 298.15 K (Hartree): -460.140382
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1774.4806178531
Atomization energy at 298.15 K (kcal/mol): -1785.4532402271
Atomization enthalpy at 298.15 K (kcal/mol): -1796.121520736
Atomization free energy at 298.15 K (kcal/mol): -1646.968906526