Molecule SMILES: CC1C2CC(CC=O)C12
Rotational constants A, B, C (GHz): 3.07483, 0.98764, 0.90247
Dipole moment mu (Debye): 2.9239
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1378.8636
Zero-point vibrational energy (Hartree): 0.181636
Internal energy at 0 K (Hartree): -387.069133
Internal energy at 298.15 K (Hartree): -387.05999
Enthalpy at 298.15 K (Hartree): -387.059046
Free energy at 298.15 K (Hartree): -387.103876
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -2025.0355489181
Atomization energy at 298.15 K (kcal/mol): -2037.9628618271
Atomization enthalpy at 298.15 K (kcal/mol): -2049.817761855
Atomization free energy at 298.15 K (kcal/mol): -1884.2112341561