Molecule SMILES: COC1C(O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.63069, 1.19731, 1.11313
Dipole moment mu (Debye): 3.0569
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1226.2215
Zero-point vibrational energy (Hartree): 0.156178
Internal energy at 0 K (Hartree): -460.151632
Internal energy at 298.15 K (Hartree): -460.141862
Enthalpy at 298.15 K (Hartree): -460.140918
Free energy at 298.15 K (Hartree): -460.186553
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1803.7953282971
Atomization energy at 298.15 K (kcal/mol): -1814.550832557
Atomization enthalpy at 298.15 K (kcal/mol): -1825.219740575
Atomization free energy at 298.15 K (kcal/mol): -1675.941624565