Molecule SMILES: COC12CC3C(C1)C23C
Rotational constants A, B, C (GHz): 2.69311, 1.47345, 1.29421
Dipole moment mu (Debye): 0.561
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1113.434
Zero-point vibrational energy (Hartree): 0.181938
Internal energy at 0 K (Hartree): -387.037707
Internal energy at 298.15 K (Hartree): -387.028946
Enthalpy at 298.15 K (Hartree): -387.028002
Free energy at 298.15 K (Hartree): -387.070914
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -2005.3154510841
Atomization energy at 298.15 K (kcal/mol): -2018.4824724311
Atomization enthalpy at 298.15 K (kcal/mol): -2030.337372459
Atomization free energy at 298.15 K (kcal/mol): -1863.5272824981