Molecule SMILES: CC12COC(C1)C=CC2
Rotational constants A, B, C (GHz): 2.50354, 1.85178, 1.43939
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1006.8877
Zero-point vibrational energy (Hartree): 0.185287
Internal energy at 0 K (Hartree): -387.112774
Internal energy at 298.15 K (Hartree): -387.105213
Enthalpy at 298.15 K (Hartree): -387.104269
Free energy at 298.15 K (Hartree): -387.144182
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -2052.4206691871
Atomization energy at 298.15 K (kcal/mol): -2066.340701334
Atomization enthalpy at 298.15 K (kcal/mol): -2078.195601362
Atomization free energy at 298.15 K (kcal/mol): -1909.50361191