Molecule SMILES: OCC1COC1=O
Rotational constants A, B, C (GHz): 4.39888, 2.38721, 1.66123
Dipole moment mu (Debye): 3.4062
Isotropic polarizability alpha (Bohr^3): 49.66
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 711.6475
Zero-point vibrational energy (Hartree): 0.102219
Internal energy at 0 K (Hartree): -381.607752
Internal energy at 298.15 K (Hartree): -381.601174
Enthalpy at 298.15 K (Hartree): -381.60023
Free energy at 298.15 K (Hartree): -381.638596
Heat capacity at 298.15 K (cal/mol K): 23.145
Atomization energy at 0 K (kcal/mol): -1270.8870751011
Atomization energy at 298.15 K (kcal/mol): -1278.313016607
Atomization enthalpy at 298.15 K (kcal/mol): -1285.425203613
Atomization free energy at 298.15 K (kcal/mol): -1185.4711775301