Molecule SMILES: OCCC1COC1CO
Rotational constants A, B, C (GHz): 3.21573, 0.77472, 0.66894
Dipole moment mu (Debye): 3.6156
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1678.8795
Zero-point vibrational energy (Hartree): 0.1816
Internal energy at 0 K (Hartree): -461.327691
Internal energy at 298.15 K (Hartree): -461.317582
Enthalpy at 298.15 K (Hartree): -461.316638
Free energy at 298.15 K (Hartree): -461.363897
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -1913.9313154141
Atomization energy at 298.15 K (kcal/mol): -1926.251199611
Atomization enthalpy at 298.15 K (kcal/mol): -1938.106099639
Atomization free energy at 298.15 K (kcal/mol): -1773.512998975