Molecule SMILES: CCC(O)CC(C)O
Rotational constants A, B, C (GHz): 4.17722, 0.89799, 0.89501
Dipole moment mu (Debye): 2.7638
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1443.9935
Zero-point vibrational energy (Hartree): 0.197461
Internal energy at 0 K (Hartree): -387.34825
Internal energy at 298.15 K (Hartree): -387.337799
Enthalpy at 298.15 K (Hartree): -387.336855
Free energy at 298.15 K (Hartree): -387.383541
Heat capacity at 298.15 K (cal/mol K): 37.941
Atomization energy at 0 K (kcal/mol): -1967.0135567421
Atomization energy at 298.15 K (kcal/mol): -1980.007385605
Atomization enthalpy at 298.15 K (kcal/mol): -1992.455909147
Atomization free energy at 298.15 K (kcal/mol): -1822.033249873