Molecule SMILES: CCC12OC1CCC2=O
Rotational constants A, B, C (GHz): 2.66535, 1.53883, 1.12274
Dipole moment mu (Debye): 2.6482
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1131.5151
Zero-point vibrational energy (Hartree): 0.158828
Internal energy at 0 K (Hartree): -423.050297
Internal energy at 298.15 K (Hartree): -423.041709
Enthalpy at 298.15 K (Hartree): -423.040765
Free energy at 298.15 K (Hartree): -423.083653
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1876.8825565451
Atomization energy at 298.15 K (kcal/mol): -1888.3804039521
Atomization enthalpy at 298.15 K (kcal/mol): -1899.04931197
Atomization free energy at 298.15 K (kcal/mol): -1748.3028249001