Molecule SMILES: CCC(CO)CC(C)O
Rotational constants A, B, C (GHz): 2.47835, 0.88399, 0.71823
Dipole moment mu (Debye): 2.1958
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1677.1806
Zero-point vibrational energy (Hartree): 0.226411
Internal energy at 0 K (Hartree): -426.626861
Internal energy at 298.15 K (Hartree): -426.615113
Enthalpy at 298.15 K (Hartree): -426.614169
Free energy at 298.15 K (Hartree): -426.664159
Heat capacity at 298.15 K (cal/mol K): 42.682
Atomization energy at 0 K (kcal/mol): -2237.6537958791
Atomization energy at 298.15 K (kcal/mol): -2252.50003131
Atomization enthalpy at 298.15 K (kcal/mol): -2266.726915358
Atomization free energy at 298.15 K (kcal/mol): -2071.434819396