Molecule SMILES: CC(C)(C)OC1COC1
Rotational constants A, B, C (GHz): 3.23301, 0.93779, 0.88869
Dipole moment mu (Debye): 2.5305
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1453.0763
Zero-point vibrational energy (Hartree): 0.20261
Internal energy at 0 K (Hartree): -425.404552
Internal energy at 298.15 K (Hartree): -425.394135
Enthalpy at 298.15 K (Hartree): -425.393191
Free energy at 298.15 K (Hartree): -425.440291
Heat capacity at 298.15 K (cal/mol K): 38.443
Atomization energy at 0 K (kcal/mol): -2098.4955175121
Atomization energy at 298.15 K (kcal/mol): -2112.399861934
Atomization enthalpy at 298.15 K (kcal/mol): -2125.4407539721
Atomization free energy at 298.15 K (kcal/mol): -1944.66921627