Molecule SMILES: CC1CC11CCC(=O)C1
Rotational constants A, B, C (GHz): 3.81514, 1.02137, 0.92819
Dipole moment mu (Debye): 2.9294
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1334.3385
Zero-point vibrational energy (Hartree): 0.182245
Internal energy at 0 K (Hartree): -387.119483
Internal energy at 298.15 K (Hartree): -387.110639
Enthalpy at 298.15 K (Hartree): -387.109695
Free energy at 298.15 K (Hartree): -387.153146
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -2056.6306270681
Atomization energy at 298.15 K (kcal/mol): -2069.7455651681
Atomization enthalpy at 298.15 K (kcal/mol): -2081.600465196
Atomization free energy at 298.15 K (kcal/mol): -1915.1286025861