Molecule SMILES: CC1CC(=O)CC1C
Rotational constants A, B, C (GHz): 3.15229, 1.66212, 1.29199
Dipole moment mu (Debye): 2.963
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1017.0419
Zero-point vibrational energy (Hartree): 0.176757
Internal energy at 0 K (Hartree): -349.050609
Internal energy at 298.15 K (Hartree): -349.042276
Enthalpy at 298.15 K (Hartree): -349.041332
Free energy at 298.15 K (Hartree): -349.083194
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1917.25962315
Atomization energy at 298.15 K (kcal/mol): -1929.8060380961
Atomization enthalpy at 298.15 K (kcal/mol): -1941.068569628
Atomization free energy at 298.15 K (kcal/mol): -1784.208262371