Molecule SMILES: CC12CC1(C)C(=O)CO2
Rotational constants A, B, C (GHz): 2.39292, 1.72886, 1.22881
Dipole moment mu (Debye): 2.3703
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1069.7566
Zero-point vibrational energy (Hartree): 0.157391
Internal energy at 0 K (Hartree): -423.04605
Internal energy at 298.15 K (Hartree): -423.037082
Enthalpy at 298.15 K (Hartree): -423.036137
Free energy at 298.15 K (Hartree): -423.079387
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1874.2175258221
Atomization energy at 298.15 K (kcal/mol): -1885.4769198091
Atomization enthalpy at 298.15 K (kcal/mol): -1896.145200318
Atomization free energy at 298.15 K (kcal/mol): -1745.6258715061