Molecule SMILES: CC1OC(C)(C)OC1C
Rotational constants A, B, C (GHz): 2.44242, 1.37862, 1.17063
Dipole moment mu (Debye): 0.9125
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1224.2413
Zero-point vibrational energy (Hartree): 0.203115
Internal energy at 0 K (Hartree): -425.456922
Internal energy at 298.15 K (Hartree): -425.446745
Enthalpy at 298.15 K (Hartree): -425.4458
Free energy at 298.15 K (Hartree): -425.491513
Heat capacity at 298.15 K (cal/mol K): 38.704
Atomization energy at 0 K (kcal/mol): -2131.3581638421
Atomization energy at 298.15 K (kcal/mol): -2145.4131104241
Atomization enthalpy at 298.15 K (kcal/mol): -2158.453374953
Atomization free energy at 298.15 K (kcal/mol): -1976.811482268