Molecule SMILES: CC(C)C1OCC1CO
Rotational constants A, B, C (GHz): 2.67643, 1.01301, 0.88391
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1443.6289
Zero-point vibrational energy (Hartree): 0.204264
Internal energy at 0 K (Hartree): -425.402746
Internal energy at 298.15 K (Hartree): -425.392157
Enthalpy at 298.15 K (Hartree): -425.391212
Free energy at 298.15 K (Hartree): -425.439163
Heat capacity at 298.15 K (cal/mol K): 38.053
Atomization energy at 0 K (kcal/mol): -2097.3622362581
Atomization energy at 298.15 K (kcal/mol): -2111.158649132
Atomization enthalpy at 298.15 K (kcal/mol): -2124.198913661
Atomization free energy at 298.15 K (kcal/mol): -1943.961386118