Molecule SMILES: CCC(O)COC(C)=O
Rotational constants A, B, C (GHz): 3.19484, 0.74622, 0.64173
Dipole moment mu (Debye): 2.0462
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1784.1617
Zero-point vibrational energy (Hartree): 0.178962
Internal energy at 0 K (Hartree): -461.405375
Internal energy at 298.15 K (Hartree): -461.394163
Enthalpy at 298.15 K (Hartree): -461.393219
Free energy at 298.15 K (Hartree): -461.443628
Heat capacity at 298.15 K (cal/mol K): 38.484
Atomization energy at 0 K (kcal/mol): -1962.6787245701
Atomization energy at 298.15 K (kcal/mol): -1974.30646634
Atomization enthalpy at 298.15 K (kcal/mol): -1986.161366368
Atomization free energy at 298.15 K (kcal/mol): -1823.5449190541