Molecule SMILES: CC12CC(C)(CC1)C2=O
Rotational constants A, B, C (GHz): 2.45675, 1.6051, 1.31328
Dipole moment mu (Debye): 2.7707
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1096.7954
Zero-point vibrational energy (Hartree): 0.182413
Internal energy at 0 K (Hartree): -387.11597
Internal energy at 298.15 K (Hartree): -387.107079
Enthalpy at 298.15 K (Hartree): -387.106134
Free energy at 298.15 K (Hartree): -387.148872
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -2054.4261879511
Atomization energy at 298.15 K (kcal/mol): -2067.5116331281
Atomization enthalpy at 298.15 K (kcal/mol): -2079.365905647
Atomization free energy at 298.15 K (kcal/mol): -1912.4466291201