Molecule SMILES: C1CC2=CCOCOC12
Rotational constants A, B, C (GHz): 3.00214, 1.58847, 1.13562
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1087.3354
Zero-point vibrational energy (Hartree): 0.161004
Internal energy at 0 K (Hartree): -423.008054
Internal energy at 298.15 K (Hartree): -423.00054
Enthalpy at 298.15 K (Hartree): -422.999595
Free energy at 298.15 K (Hartree): -423.039864
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1850.3746938581
Atomization energy at 298.15 K (kcal/mol): -1862.5464859311
Atomization enthalpy at 298.15 K (kcal/mol): -1873.21476644
Atomization free energy at 298.15 K (kcal/mol): -1720.8248332991