Molecule SMILES: CC12CC(CC=O)(C1)C2
Rotational constants A, B, C (GHz): 4.31154, 0.88493, 0.85568
Dipole moment mu (Debye): 2.8489
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1433.4084
Zero-point vibrational energy (Hartree): 0.181174
Internal energy at 0 K (Hartree): -387.061923
Internal energy at 298.15 K (Hartree): -387.052863
Enthalpy at 298.15 K (Hartree): -387.051919
Free energy at 298.15 K (Hartree): -387.096476
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -2020.511209028
Atomization energy at 298.15 K (kcal/mol): -2033.4906051841
Atomization enthalpy at 298.15 K (kcal/mol): -2045.345505212
Atomization free energy at 298.15 K (kcal/mol): -1879.5676675561