Molecule SMILES: CC1CC(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.30111, 1.39337, 1.00439
Dipole moment mu (Debye): 2.6399
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1293.5182
Zero-point vibrational energy (Hartree): 0.205212
Internal energy at 0 K (Hartree): -388.341636
Internal energy at 298.15 K (Hartree): -388.331829
Enthalpy at 298.15 K (Hartree): -388.330885
Free energy at 298.15 K (Hartree): -388.376015
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -2195.6910140311
Atomization energy at 298.15 K (kcal/mol): -2209.9787664521
Atomization enthalpy at 298.15 K (kcal/mol): -2223.01965849
Atomization free energy at 298.15 K (kcal/mol): -2041.2673242211