Molecule SMILES: OCC1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.49737, 1.32505, 0.97845
Dipole moment mu (Debye): 4.0965
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1190.4141
Zero-point vibrational energy (Hartree): 0.134593
Internal energy at 0 K (Hartree): -458.901719
Internal energy at 298.15 K (Hartree): -458.893061
Enthalpy at 298.15 K (Hartree): -458.892117
Free energy at 298.15 K (Hartree): -458.936241
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1647.3152914941
Atomization energy at 298.15 K (kcal/mol): -1656.991480274
Atomization enthalpy at 298.15 K (kcal/mol): -1666.474396282
Atomization free energy at 298.15 K (kcal/mol): -1532.5821734431