Molecule SMILES: CCCC(=O)C1OC1C
Rotational constants A, B, C (GHz): 3.93119, 0.73369, 0.70956
Dipole moment mu (Debye): 3.2543
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1723.1841
Zero-point vibrational energy (Hartree): 0.179278
Internal energy at 0 K (Hartree): -424.233316
Internal energy at 298.15 K (Hartree): -424.222915
Enthalpy at 298.15 K (Hartree): -424.221971
Free energy at 298.15 K (Hartree): -424.269895
Heat capacity at 298.15 K (cal/mol K): 36.743
Atomization energy at 0 K (kcal/mol): -1991.3860063021
Atomization energy at 298.15 K (kcal/mol): -2003.52328538
Atomization enthalpy at 298.15 K (kcal/mol): -2015.3781854081
Atomization free energy at 298.15 K (kcal/mol): -1851.457774392