Molecule SMILES: CC1C(=O)CCC11CO1
Rotational constants A, B, C (GHz): 2.66309, 1.44263, 1.13437
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1124.1683
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -423.043262
Internal energy at 298.15 K (Hartree): -423.034715
Enthalpy at 298.15 K (Hartree): -423.033771
Free energy at 298.15 K (Hartree): -423.076756
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1872.4680307301
Atomization energy at 298.15 K (kcal/mol): -1883.991606006
Atomization enthalpy at 298.15 K (kcal/mol): -1894.660514024
Atomization free energy at 298.15 K (kcal/mol): -1743.974895327