Molecule SMILES: CC(C)C(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.56352, 1.18342, 1.06628
Dipole moment mu (Debye): 1.8028
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1296.7479
Zero-point vibrational energy (Hartree): 0.203183
Internal energy at 0 K (Hartree): -425.417121
Internal energy at 298.15 K (Hartree): -425.406683
Enthalpy at 298.15 K (Hartree): -425.405739
Free energy at 298.15 K (Hartree): -425.451925
Heat capacity at 298.15 K (cal/mol K): 39.577
Atomization energy at 0 K (kcal/mol): -2106.3826781331
Atomization energy at 298.15 K (kcal/mol): -2120.273844866
Atomization enthalpy at 298.15 K (kcal/mol): -2133.314736904
Atomization free energy at 298.15 K (kcal/mol): -1951.969655976