Molecule SMILES: OC1C2CCCC1C2=O
Rotational constants A, B, C (GHz): 2.24807, 1.69728, 1.48406
Dipole moment mu (Debye): 2.6512
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 998.8908
Zero-point vibrational energy (Hartree): 0.161324
Internal energy at 0 K (Hartree): -423.038762
Internal energy at 298.15 K (Hartree): -423.030972
Enthalpy at 298.15 K (Hartree): -423.030028
Free energy at 298.15 K (Hartree): -423.070709
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1869.6442402301
Atomization energy at 298.15 K (kcal/mol): -1881.6428398191
Atomization enthalpy at 298.15 K (kcal/mol): -1892.311747837
Atomization free energy at 298.15 K (kcal/mol): -1740.1803484041