Molecule SMILES: COC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.36146, 1.38683, 1.35626
Dipole moment mu (Debye): 1.1057
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1071.3781
Zero-point vibrational energy (Hartree): 0.185043
Internal energy at 0 K (Hartree): -387.09215
Internal energy at 298.15 K (Hartree): -387.084576
Enthalpy at 298.15 K (Hartree): -387.083631
Free energy at 298.15 K (Hartree): -387.124034
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -2039.4789235711
Atomization energy at 298.15 K (kcal/mol): -2053.3907981011
Atomization enthalpy at 298.15 K (kcal/mol): -2065.24507062
Atomization free energy at 298.15 K (kcal/mol): -1896.860560578