Molecule SMILES: C1CC23OC2C=CC3O1
Rotational constants A, B, C (GHz): 3.02517, 1.85955, 1.33005
Dipole moment mu (Debye): 1.0231
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 949.438
Zero-point vibrational energy (Hartree): 0.137975
Internal energy at 0 K (Hartree): -421.810996
Internal energy at 298.15 K (Hartree): -421.804252
Enthalpy at 298.15 K (Hartree): -421.803308
Free energy at 298.15 K (Hartree): -421.842112
Heat capacity at 298.15 K (cal/mol K): 27.106
Atomization energy at 0 K (kcal/mol): -1727.0616452501
Atomization energy at 298.15 K (kcal/mol): -1737.9395137651
Atomization enthalpy at 298.15 K (kcal/mol): -1747.422429773
Atomization free energy at 298.15 K (kcal/mol): -1610.447255217