Molecule SMILES: CC1CC2C3C(O)C3C12
Rotational constants A, B, C (GHz): 2.37461, 1.73725, 1.42442
Dipole moment mu (Debye): 1.5585
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1036.231
Zero-point vibrational energy (Hartree): 0.183343
Internal energy at 0 K (Hartree): -387.025103
Internal energy at 298.15 K (Hartree): -387.016947
Enthalpy at 298.15 K (Hartree): -387.016003
Free energy at 298.15 K (Hartree): -387.057153
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1997.4063276481
Atomization energy at 298.15 K (kcal/mol): -2010.9529919401
Atomization enthalpy at 298.15 K (kcal/mol): -2022.807891968
Atomization free energy at 298.15 K (kcal/mol): -1854.8921311491