Molecule SMILES: COC1C=CC2(C)CC12
Rotational constants A, B, C (GHz): 4.00253, 1.10088, 0.9762
Dipole moment mu (Debye): 0.9426
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1300.5157
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -387.077425
Internal energy at 298.15 K (Hartree): -387.068423
Enthalpy at 298.15 K (Hartree): -387.067479
Free energy at 298.15 K (Hartree): -387.111012
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2030.2388535461
Atomization energy at 298.15 K (kcal/mol): -2043.254645224
Atomization enthalpy at 298.15 K (kcal/mol): -2055.109545252
Atomization free energy at 298.15 K (kcal/mol): -1888.68913838