Molecule SMILES: CC1CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.30261, 1.65579, 1.1129
Dipole moment mu (Debye): 2.9553
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1151.6082
Zero-point vibrational energy (Hartree): 0.183578
Internal energy at 0 K (Hartree): -387.119237
Internal energy at 298.15 K (Hartree): -387.110899
Enthalpy at 298.15 K (Hartree): -387.109954
Free energy at 298.15 K (Hartree): -387.152265
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -2056.476259854
Atomization energy at 298.15 K (kcal/mol): -2069.9087175081
Atomization enthalpy at 298.15 K (kcal/mol): -2081.762990027
Atomization free energy at 298.15 K (kcal/mol): -1914.575767157