Molecule SMILES: O=CC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.07611, 1.22611, 1.05073
Dipole moment mu (Debye): 3.4667
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1191.2295
Zero-point vibrational energy (Hartree): 0.158958
Internal energy at 0 K (Hartree): -385.851764
Internal energy at 298.15 K (Hartree): -385.843694
Enthalpy at 298.15 K (Hartree): -385.84275
Free energy at 298.15 K (Hartree): -385.884521
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1888.9771650111
Atomization energy at 298.15 K (kcal/mol): -1900.8006895891
Atomization enthalpy at 298.15 K (kcal/mol): -1911.469597607
Atomization free energy at 298.15 K (kcal/mol): -1760.277579147