Molecule SMILES: CC1C2CC3C(O2)C13C
Rotational constants A, B, C (GHz): 2.27721, 2.00017, 1.4945
Dipole moment mu (Debye): 1.5169
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1000.0034
Zero-point vibrational energy (Hartree): 0.184399
Internal energy at 0 K (Hartree): -387.099473
Internal energy at 298.15 K (Hartree): -387.091707
Enthalpy at 298.15 K (Hartree): -387.090763
Free energy at 298.15 K (Hartree): -387.131102
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -2044.0741719781
Atomization energy at 298.15 K (kcal/mol): -2057.8655647801
Atomization enthalpy at 298.15 K (kcal/mol): -2069.720464808
Atomization free energy at 298.15 K (kcal/mol): -1901.2957941901