Molecule SMILES: OCC1(OC1C=O)C=O
Rotational constants A, B, C (GHz): 2.83288, 1.04616, 0.92302
Dipole moment mu (Debye): 0.7684
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1261.3464
Zero-point vibrational energy (Hartree): 0.108761
Internal energy at 0 K (Hartree): -494.880569
Internal energy at 298.15 K (Hartree): -494.871523
Enthalpy at 298.15 K (Hartree): -494.870579
Free energy at 298.15 K (Hartree): -494.914988
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1497.7102432951
Atomization energy at 298.15 K (kcal/mol): -1505.365225586
Atomization enthalpy at 298.15 K (kcal/mol): -1513.662149584
Atomization free energy at 298.15 K (kcal/mol): -1396.0274299171