Molecule SMILES: OCCC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.0907, 0.78776, 0.77205
Dipole moment mu (Debye): 3.0809
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1580.5727
Zero-point vibrational energy (Hartree): 0.181723
Internal energy at 0 K (Hartree): -461.328629
Internal energy at 298.15 K (Hartree): -461.318434
Enthalpy at 298.15 K (Hartree): -461.317489
Free energy at 298.15 K (Hartree): -461.364582
Heat capacity at 298.15 K (cal/mol K): 37.157
Atomization energy at 0 K (kcal/mol): -1914.5199188561
Atomization energy at 298.15 K (kcal/mol): -1926.785837279
Atomization enthalpy at 298.15 K (kcal/mol): -1938.640109798
Atomization free energy at 298.15 K (kcal/mol): -1773.94284264