Molecule SMILES: CC1C2OC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.38144, 1.41763, 1.3372
Dipole moment mu (Debye): 0.2407
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1053.3432
Zero-point vibrational energy (Hartree): 0.158843
Internal energy at 0 K (Hartree): -422.97209
Internal energy at 298.15 K (Hartree): -422.964293
Enthalpy at 298.15 K (Hartree): -422.963349
Free energy at 298.15 K (Hartree): -423.003822
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1827.8069601821
Atomization energy at 298.15 K (kcal/mol): -1839.801167208
Atomization enthalpy at 298.15 K (kcal/mol): -1850.470075226
Atomization free energy at 298.15 K (kcal/mol): -1698.208153921