Molecule SMILES: CC(CO)CC(C)CO
Rotational constants A, B, C (GHz): 3.7457, 0.61611, 0.60613
Dipole moment mu (Debye): 2.5786
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1953.6198
Zero-point vibrational energy (Hartree): 0.226072
Internal energy at 0 K (Hartree): -426.624068
Internal energy at 298.15 K (Hartree): -426.612094
Enthalpy at 298.15 K (Hartree): -426.61115
Free energy at 298.15 K (Hartree): -426.661717
Heat capacity at 298.15 K (cal/mol K): 42.784
Atomization energy at 0 K (kcal/mol): -2235.9011632421
Atomization energy at 298.15 K (kcal/mol): -2250.6055816391
Atomization enthalpy at 298.15 K (kcal/mol): -2264.832465687
Atomization free energy at 298.15 K (kcal/mol): -2069.902442418