Molecule SMILES: CC1CC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.50549, 1.43849, 1.12059
Dipole moment mu (Debye): 3.0533
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1138.8617
Zero-point vibrational energy (Hartree): 0.158026
Internal energy at 0 K (Hartree): -423.043401
Internal energy at 298.15 K (Hartree): -423.034868
Enthalpy at 298.15 K (Hartree): -423.033924
Free energy at 298.15 K (Hartree): -423.076783
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1872.5552544811
Atomization energy at 298.15 K (kcal/mol): -1884.0876148831
Atomization enthalpy at 298.15 K (kcal/mol): -1894.7565229011
Atomization free energy at 298.15 K (kcal/mol): -1743.99183807