Molecule SMILES: CC1C(C)C23CC(O2)C13
Rotational constants A, B, C (GHz): 2.67117, 1.65449, 1.35498
Dipole moment mu (Debye): 1.677
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1058.5184
Zero-point vibrational energy (Hartree): 0.181587
Internal energy at 0 K (Hartree): -386.969255
Internal energy at 298.15 K (Hartree): -386.961001
Enthalpy at 298.15 K (Hartree): -386.960057
Free energy at 298.15 K (Hartree): -387.001383
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1962.361205016
Atomization energy at 298.15 K (kcal/mol): -1975.8463734261
Atomization enthalpy at 298.15 K (kcal/mol): -1987.701273454
Atomization free energy at 298.15 K (kcal/mol): -1819.895954219