Molecule SMILES: CC1CC2(C)CC(=O)C12
Rotational constants A, B, C (GHz): 2.12381, 1.71831, 1.13775
Dipole moment mu (Debye): 2.9259
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1158.0872
Zero-point vibrational energy (Hartree): 0.181043
Internal energy at 0 K (Hartree): -387.09624
Internal energy at 298.15 K (Hartree): -387.087203
Enthalpy at 298.15 K (Hartree): -387.086259
Free energy at 298.15 K (Hartree): -387.129943
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -2042.0454353811
Atomization energy at 298.15 K (kcal/mol): -2055.0392642441
Atomization enthalpy at 298.15 K (kcal/mol): -2066.894164272
Atomization free energy at 298.15 K (kcal/mol): -1900.5685112591