Molecule SMILES: CC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 4.58039, 2.33547, 2.12083
Dipole moment mu (Debye): 3.2892
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 683.2258
Zero-point vibrational energy (Hartree): 0.12498
Internal energy at 0 K (Hartree): -308.511516
Internal energy at 298.15 K (Hartree): -308.505052
Enthalpy at 298.15 K (Hartree): -308.504108
Free energy at 298.15 K (Hartree): -308.541725
Heat capacity at 298.15 K (cal/mol K): 24.491
Atomization energy at 0 K (kcal/mol): -1483.507204589
Atomization energy at 298.15 K (kcal/mol): -1492.783042627
Atomization enthalpy at 298.15 K (kcal/mol): -1501.081221643
Atomization free energy at 298.15 K (kcal/mol): -1384.833924375