Molecule SMILES: CC1C(=O)CC11CCC1
Rotational constants A, B, C (GHz): 2.90113, 1.24097, 1.04853
Dipole moment mu (Debye): 2.8558
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1230.4804
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -387.094556
Internal energy at 298.15 K (Hartree): -387.085558
Enthalpy at 298.15 K (Hartree): -387.084614
Free energy at 298.15 K (Hartree): -387.128502
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -2040.9887102251
Atomization energy at 298.15 K (kcal/mol): -2054.007011939
Atomization enthalpy at 298.15 K (kcal/mol): -2065.861911967
Atomization free energy at 298.15 K (kcal/mol): -1899.66427079