Molecule SMILES: COC(C)(CO)C(C)C
Rotational constants A, B, C (GHz): 1.83045, 1.40437, 1.08554
Dipole moment mu (Debye): 1.9661
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1322.6496
Zero-point vibrational energy (Hartree): 0.225815
Internal energy at 0 K (Hartree): -426.62067
Internal energy at 298.15 K (Hartree): -426.609132
Enthalpy at 298.15 K (Hartree): -426.608188
Free energy at 298.15 K (Hartree): -426.656761
Heat capacity at 298.15 K (cal/mol K): 42.996
Atomization energy at 0 K (kcal/mol): -2233.7688876601
Atomization energy at 298.15 K (kcal/mol): -2248.746899981
Atomization enthalpy at 298.15 K (kcal/mol): -2262.973784029
Atomization free energy at 298.15 K (kcal/mol): -2066.792507814