Molecule SMILES: CCC(=O)OC(C)CO
Rotational constants A, B, C (GHz): 3.30445, 0.82356, 0.73072
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1635.1819
Zero-point vibrational energy (Hartree): 0.179529
Internal energy at 0 K (Hartree): -461.407897
Internal energy at 298.15 K (Hartree): -461.396948
Enthalpy at 298.15 K (Hartree): -461.396003
Free energy at 298.15 K (Hartree): -461.445661
Heat capacity at 298.15 K (cal/mol K): 38.11
Atomization energy at 0 K (kcal/mol): -1964.2613022681
Atomization energy at 298.15 K (kcal/mol): -1976.054078905
Atomization enthalpy at 298.15 K (kcal/mol): -1987.908351424
Atomization free energy at 298.15 K (kcal/mol): -1824.820644851