Molecule SMILES: CC1C2COCOC12
Rotational constants A, B, C (GHz): 3.08873, 2.09868, 1.8624
Dipole moment mu (Debye): 1.7755
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 822.4379
Zero-point vibrational energy (Hartree): 0.155611
Internal energy at 0 K (Hartree): -384.923618
Internal energy at 298.15 K (Hartree): -384.916452
Enthalpy at 298.15 K (Hartree): -384.915508
Free energy at 298.15 K (Hartree): -384.954788
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1701.238394882
Atomization energy at 298.15 K (kcal/mol): -1712.739379834
Atomization enthalpy at 298.15 K (kcal/mol): -1722.815919356
Atomization free energy at 298.15 K (kcal/mol): -1580.4140469681