Molecule SMILES: C1CC23OC12CC=C3
Rotational constants A, B, C (GHz): 4.00455, 2.28704, 1.97364
Dipole moment mu (Debye): 2.0441
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 740.2982
Zero-point vibrational energy (Hartree): 0.131793
Internal energy at 0 K (Hartree): -346.559232
Internal energy at 298.15 K (Hartree): -346.553159
Enthalpy at 298.15 K (Hartree): -346.552215
Free energy at 298.15 K (Hartree): -346.588951
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1609.601373085
Atomization energy at 298.15 K (kcal/mol): -1620.011747395
Atomization enthalpy at 298.15 K (kcal/mol): -1628.902294907
Atomization free energy at 298.15 K (kcal/mol): -1501.493495056