Molecule SMILES: CC12CC3C1CC2C3O
Rotational constants A, B, C (GHz): 3.07593, 1.56788, 1.36382
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1034.5806
Zero-point vibrational energy (Hartree): 0.184115
Internal energy at 0 K (Hartree): -387.060643
Internal energy at 298.15 K (Hartree): -387.052872
Enthalpy at 298.15 K (Hartree): -387.051928
Free energy at 298.15 K (Hartree): -387.092214
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -2019.7079975081
Atomization energy at 298.15 K (kcal/mol): -2033.4962527651
Atomization enthalpy at 298.15 K (kcal/mol): -2045.351152793
Atomization free energy at 298.15 K (kcal/mol): -1876.8932241981