Molecule SMILES: CC1C2CCC12C(C)=O
Rotational constants A, B, C (GHz): 2.53878, 1.32503, 1.11044
Dipole moment mu (Debye): 2.7636
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1219.7941
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -387.093354
Internal energy at 298.15 K (Hartree): -387.08395
Enthalpy at 298.15 K (Hartree): -387.083006
Free energy at 298.15 K (Hartree): -387.127661
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2040.234444407
Atomization energy at 298.15 K (kcal/mol): -2052.9979774671
Atomization enthalpy at 298.15 K (kcal/mol): -2064.852877495
Atomization free energy at 298.15 K (kcal/mol): -1899.1365357211