Molecule SMILES: OCCC1COC1=O
Rotational constants A, B, C (GHz): 4.12216, 1.17967, 0.97762
Dipole moment mu (Debye): 3.0567
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1150.3114
Zero-point vibrational energy (Hartree): 0.13029
Internal energy at 0 K (Hartree): -420.894904
Internal energy at 298.15 K (Hartree): -420.886762
Enthalpy at 298.15 K (Hartree): -420.885818
Free energy at 298.15 K (Hartree): -420.928254
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1546.8868686071
Atomization energy at 298.15 K (kcal/mol): -1555.997671778
Atomization enthalpy at 298.15 K (kcal/mol): -1564.88821929
Atomization free energy at 298.15 K (kcal/mol): -1440.545428413