Molecule SMILES: CC12C3CC1(C)C(=O)C23
Rotational constants A, B, C (GHz): 2.16651, 1.71119, 1.56753
Dipole moment mu (Debye): 3.5811
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1014.707
Zero-point vibrational energy (Hartree): 0.158316
Internal energy at 0 K (Hartree): -385.877105
Internal energy at 298.15 K (Hartree): -385.868585
Enthalpy at 298.15 K (Hartree): -385.867641
Free energy at 298.15 K (Hartree): -385.909882
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1904.87887058
Atomization energy at 298.15 K (kcal/mol): -1916.4200161081
Atomization enthalpy at 298.15 K (kcal/mol): -1927.088924126
Atomization free energy at 298.15 K (kcal/mol): -1776.1918348961