Molecule SMILES: OCC(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.36307, 1.15307, 0.82842
Dipole moment mu (Debye): 3.9134
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1366.1325
Zero-point vibrational energy (Hartree): 0.157128
Internal energy at 0 K (Hartree): -460.135688
Internal energy at 298.15 K (Hartree): -460.125923
Enthalpy at 298.15 K (Hartree): -460.124979
Free energy at 298.15 K (Hartree): -460.171562
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1793.7903248011
Atomization energy at 298.15 K (kcal/mol): -1804.548966606
Atomization enthalpy at 298.15 K (kcal/mol): -1815.2178746241
Atomization free energy at 298.15 K (kcal/mol): -1666.534637146