Molecule SMILES: CC1OC2(C)COC12
Rotational constants A, B, C (GHz): 3.40336, 2.03175, 1.57971
Dipole moment mu (Debye): 1.3422
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 876.5899
Zero-point vibrational energy (Hartree): 0.152706
Internal energy at 0 K (Hartree): -384.909667
Internal energy at 298.15 K (Hartree): -384.901893
Enthalpy at 298.15 K (Hartree): -384.900949
Free energy at 298.15 K (Hartree): -384.941409
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1692.4840168231
Atomization energy at 298.15 K (kcal/mol): -1703.603476303
Atomization enthalpy at 298.15 K (kcal/mol): -1713.680015825
Atomization free energy at 298.15 K (kcal/mol): -1572.018604057