Molecule SMILES: COC12CC(C1)C(C)=C2
Rotational constants A, B, C (GHz): 3.32221, 1.22072, 1.08215
Dipole moment mu (Debye): 1.2388
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1226.5642
Zero-point vibrational energy (Hartree): 0.182084
Internal energy at 0 K (Hartree): -387.056236
Internal energy at 298.15 K (Hartree): -387.047489
Enthalpy at 298.15 K (Hartree): -387.046544
Free energy at 298.15 K (Hartree): -387.089401
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -2016.9425653451
Atomization energy at 298.15 K (kcal/mol): -2030.118371818
Atomization enthalpy at 298.15 K (kcal/mol): -2041.972644337
Atomization free energy at 298.15 K (kcal/mol): -1875.128041381