Molecule SMILES: CC(C)(CO)C1COC1
Rotational constants A, B, C (GHz): 2.97757, 1.03106, 0.9468
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1356.2461
Zero-point vibrational energy (Hartree): 0.203736
Internal energy at 0 K (Hartree): -425.399365
Internal energy at 298.15 K (Hartree): -425.388804
Enthalpy at 298.15 K (Hartree): -425.38786
Free energy at 298.15 K (Hartree): -425.43544
Heat capacity at 298.15 K (cal/mol K): 38.464
Atomization energy at 0 K (kcal/mol): -2095.2406283291
Atomization energy at 298.15 K (kcal/mol): -2109.054611455
Atomization enthalpy at 298.15 K (kcal/mol): -2122.095503493
Atomization free energy at 298.15 K (kcal/mol): -1941.6251701111