Molecule SMILES: COC1(C)C(C)OC1C
Rotational constants A, B, C (GHz): 1.90751, 1.49854, 1.28096
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1205.2704
Zero-point vibrational energy (Hartree): 0.202581
Internal energy at 0 K (Hartree): -425.412505
Internal energy at 298.15 K (Hartree): -425.401896
Enthalpy at 298.15 K (Hartree): -425.400952
Free energy at 298.15 K (Hartree): -425.447848
Heat capacity at 298.15 K (cal/mol K): 39.172
Atomization energy at 0 K (kcal/mol): -2103.4860965891
Atomization energy at 298.15 K (kcal/mol): -2117.2699592831
Atomization enthalpy at 298.15 K (kcal/mol): -2130.310851321
Atomization free energy at 298.15 K (kcal/mol): -1949.4113017831