Molecule SMILES: CC1C2CC1C2C(C)=O
Rotational constants A, B, C (GHz): 3.05873, 1.16589, 1.03214
Dipole moment mu (Debye): 2.4519
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1275.9174
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -387.059788
Internal energy at 298.15 K (Hartree): -387.050687
Enthalpy at 298.15 K (Hartree): -387.049743
Free energy at 298.15 K (Hartree): -387.094167
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -2019.1714773131
Atomization energy at 298.15 K (kcal/mol): -2032.1251456001
Atomization enthalpy at 298.15 K (kcal/mol): -2043.980045628
Atomization free energy at 298.15 K (kcal/mol): -1878.1187492751