Molecule SMILES: CC1C2CC3C2COC13
Rotational constants A, B, C (GHz): 2.68265, 1.86158, 1.47906
Dipole moment mu (Debye): 1.5655
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 984.8106
Zero-point vibrational energy (Hartree): 0.186342
Internal energy at 0 K (Hartree): -387.084009
Internal energy at 298.15 K (Hartree): -387.077025
Enthalpy at 298.15 K (Hartree): -387.076081
Free energy at 298.15 K (Hartree): -387.114958
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -2034.370372802
Atomization energy at 298.15 K (kcal/mol): -2048.6524776421
Atomization enthalpy at 298.15 K (kcal/mol): -2060.50737767
Atomization free energy at 298.15 K (kcal/mol): -1891.1652888941