Molecule SMILES: OCC(=O)C1COC1=O
Rotational constants A, B, C (GHz): 3.11245, 1.11877, 0.90309
Dipole moment mu (Debye): 3.635
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1238.2332
Zero-point vibrational energy (Hartree): 0.111037
Internal energy at 0 K (Hartree): -494.931844
Internal energy at 298.15 K (Hartree): -494.92328
Enthalpy at 298.15 K (Hartree): -494.922336
Free energy at 298.15 K (Hartree): -494.966225
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1529.8857672701
Atomization energy at 298.15 K (kcal/mol): -1537.843208899
Atomization enthalpy at 298.15 K (kcal/mol): -1546.140132897
Atomization free energy at 298.15 K (kcal/mol): -1428.1791085501