Molecule SMILES: CCC(O)C(C)CO
Rotational constants A, B, C (GHz): 3.83256, 1.06166, 0.88244
Dipole moment mu (Debye): 0.2161
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1357.6007
Zero-point vibrational energy (Hartree): 0.197659
Internal energy at 0 K (Hartree): -387.341586
Internal energy at 298.15 K (Hartree): -387.331016
Enthalpy at 298.15 K (Hartree): -387.330072
Free energy at 298.15 K (Hartree): -387.376954
Heat capacity at 298.15 K (cal/mol K): 37.99
Atomization energy at 0 K (kcal/mol): -1962.8318367661
Atomization energy at 298.15 K (kcal/mol): -1975.750992058
Atomization enthalpy at 298.15 K (kcal/mol): -1988.1995156
Atomization free energy at 298.15 K (kcal/mol): -1817.89984809