Molecule SMILES: CC12CC3(C)C1CC23O
Rotational constants A, B, C (GHz): 2.35456, 1.63108, 1.47605
Dipole moment mu (Debye): 1.2505
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1059.4225
Zero-point vibrational energy (Hartree): 0.180901
Internal energy at 0 K (Hartree): -387.033747
Internal energy at 298.15 K (Hartree): -387.024787
Enthalpy at 298.15 K (Hartree): -387.023843
Free energy at 298.15 K (Hartree): -387.066398
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -2002.8305154441
Atomization energy at 298.15 K (kcal/mol): -2015.8726625001
Atomization enthalpy at 298.15 K (kcal/mol): -2027.727562528
Atomization free energy at 298.15 K (kcal/mol): -1860.6934518541