Molecule SMILES: CC1C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.67664, 2.42935, 1.68978
Dipole moment mu (Debye): 1.901
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 855.4741
Zero-point vibrational energy (Hartree): 0.152284
Internal energy at 0 K (Hartree): -347.724148
Internal energy at 298.15 K (Hartree): -347.716421
Enthalpy at 298.15 K (Hartree): -347.715477
Free energy at 298.15 K (Hartree): -347.75569
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1712.7450274151
Atomization energy at 298.15 K (kcal/mol): -1723.8946073271
Atomization enthalpy at 298.15 K (kcal/mol): -1733.971146849
Atomization free energy at 298.15 K (kcal/mol): -1592.4101365211