Molecule SMILES: OC12COC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.58462, 2.063, 1.65468
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 872.7463
Zero-point vibrational energy (Hartree): 0.1377
Internal energy at 0 K (Hartree): -421.809238
Internal energy at 298.15 K (Hartree): -421.802568
Enthalpy at 298.15 K (Hartree): -421.801624
Free energy at 298.15 K (Hartree): -421.839745
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1725.958484428
Atomization energy at 298.15 K (kcal/mol): -1736.882788609
Atomization enthalpy at 298.15 K (kcal/mol): -1746.365704617
Atomization free energy at 298.15 K (kcal/mol): -1608.961941414