Molecule SMILES: O=CCOC1COC1=O
Rotational constants A, B, C (GHz): 4.06898, 0.81114, 0.70882
Dipole moment mu (Debye): 3.7915
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1494.8091
Zero-point vibrational energy (Hartree): 0.10984
Internal energy at 0 K (Hartree): -494.906578
Internal energy at 298.15 K (Hartree): -494.897714
Enthalpy at 298.15 K (Hartree): -494.89677
Free energy at 298.15 K (Hartree): -494.942208
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1514.0311248761
Atomization energy at 298.15 K (kcal/mol): -1521.800313805
Atomization enthalpy at 298.15 K (kcal/mol): -1530.097237803
Atomization free energy at 298.15 K (kcal/mol): -1413.108224897