Molecule SMILES: COC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.48122, 1.40451, 1.37179
Dipole moment mu (Debye): 1.0903
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1052.2694
Zero-point vibrational energy (Hartree): 0.185063
Internal energy at 0 K (Hartree): -387.092724
Internal energy at 298.15 K (Hartree): -387.085198
Enthalpy at 298.15 K (Hartree): -387.084254
Free energy at 298.15 K (Hartree): -387.124557
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -2039.839113737
Atomization energy at 298.15 K (kcal/mol): -2053.7811086991
Atomization enthalpy at 298.15 K (kcal/mol): -2065.636008727
Atomization free energy at 298.15 K (kcal/mol): -1897.1887477851