Molecule SMILES: CC1OCC(O1)C=O
Rotational constants A, B, C (GHz): 3.76249, 1.63153, 1.33234
Dipole moment mu (Debye): 2.1822
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 940.9264
Zero-point vibrational energy (Hartree): 0.129149
Internal energy at 0 K (Hartree): -420.885377
Internal energy at 298.15 K (Hartree): -420.877423
Enthalpy at 298.15 K (Hartree): -420.876479
Free energy at 298.15 K (Hartree): -420.918612
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1540.9085903641
Atomization energy at 298.15 K (kcal/mol): -1550.137365227
Atomization enthalpy at 298.15 K (kcal/mol): -1559.027912739
Atomization free energy at 298.15 K (kcal/mol): -1434.494986635