Molecule SMILES: CC1CCC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.17138, 1.79333, 1.10915
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1147.7334
Zero-point vibrational energy (Hartree): 0.183064
Internal energy at 0 K (Hartree): -387.125103
Internal energy at 298.15 K (Hartree): -387.116501
Enthalpy at 298.15 K (Hartree): -387.115557
Free energy at 298.15 K (Hartree): -387.158155
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -2060.1572276481
Atomization energy at 298.15 K (kcal/mol): -2073.4240229261
Atomization enthalpy at 298.15 K (kcal/mol): -2085.278922954
Atomization free energy at 298.15 K (kcal/mol): -1918.2717951671