Molecule SMILES: CC1CCC(C=O)C1C
Rotational constants A, B, C (GHz): 2.00833, 1.44671, 1.14572
Dipole moment mu (Debye): 2.8885
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1228.5883
Zero-point vibrational energy (Hartree): 0.205497
Internal energy at 0 K (Hartree): -388.320508
Internal energy at 298.15 K (Hartree): -388.310767
Enthalpy at 298.15 K (Hartree): -388.309823
Free energy at 298.15 K (Hartree): -388.355636
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2182.4330038791
Atomization energy at 298.15 K (kcal/mol): -2196.7621718941
Atomization enthalpy at 298.15 K (kcal/mol): -2209.803063932
Atomization free energy at 298.15 K (kcal/mol): -2028.4793183101