Molecule SMILES: CC(CO)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.40907, 0.79869, 0.7781
Dipole moment mu (Debye): 2.6136
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1594.1299
Zero-point vibrational energy (Hartree): 0.202867
Internal energy at 0 K (Hartree): -425.408957
Internal energy at 298.15 K (Hartree): -425.398147
Enthalpy at 298.15 K (Hartree): -425.397202
Free energy at 298.15 K (Hartree): -425.445016
Heat capacity at 298.15 K (cal/mol K): 39.504
Atomization energy at 0 K (kcal/mol): -2101.2596946571
Atomization energy at 298.15 K (kcal/mol): -2114.917428042
Atomization enthalpy at 298.15 K (kcal/mol): -2127.957692571
Atomization free energy at 298.15 K (kcal/mol): -1947.634196295