Molecule SMILES: O=CC12COCCC1O2
Rotational constants A, B, C (GHz): 2.97801, 1.38234, 1.13647
Dipole moment mu (Debye): 2.8821
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1089.1874
Zero-point vibrational energy (Hartree): 0.135999
Internal energy at 0 K (Hartree): -458.955495
Internal energy at 298.15 K (Hartree): -458.947702
Enthalpy at 298.15 K (Hartree): -458.946758
Free energy at 298.15 K (Hartree): -458.988002
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1681.0602154781
Atomization energy at 298.15 K (kcal/mol): -1691.279199543
Atomization enthalpy at 298.15 K (kcal/mol): -1700.762115551
Atomization free energy at 298.15 K (kcal/mol): -1565.062666792