Molecule SMILES: OCCCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.42837, 0.69828, 0.66435
Dipole moment mu (Debye): 1.0122
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1744.7345
Zero-point vibrational energy (Hartree): 0.18069
Internal energy at 0 K (Hartree): -461.326171
Internal energy at 298.15 K (Hartree): -461.315731
Enthalpy at 298.15 K (Hartree): -461.314787
Free energy at 298.15 K (Hartree): -461.362488
Heat capacity at 298.15 K (cal/mol K): 37.679
Atomization energy at 0 K (kcal/mol): -1912.9775017341
Atomization energy at 298.15 K (kcal/mol): -1925.0896804521
Atomization enthalpy at 298.15 K (kcal/mol): -1936.94458048
Atomization free energy at 298.15 K (kcal/mol): -1772.6288387941