Molecule SMILES: CC12C3CC3C3C1OC23
Rotational constants A, B, C (GHz): 2.89113, 1.95584, 1.4579
Dipole moment mu (Debye): 2.0296
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 940.2226
Zero-point vibrational energy (Hartree): 0.160438
Internal energy at 0 K (Hartree): -385.81331
Internal energy at 298.15 K (Hartree): -385.806464
Enthalpy at 298.15 K (Hartree): -385.80552
Free energy at 298.15 K (Hartree): -385.843969
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1864.8469339251
Atomization energy at 298.15 K (kcal/mol): -1877.4385295191
Atomization enthalpy at 298.15 K (kcal/mol): -1888.107437537
Atomization free energy at 298.15 K (kcal/mol): -1734.8308341791