Molecule SMILES: CCOCCC(=O)CO
Rotational constants A, B, C (GHz): 7.02464, 0.49589, 0.47012
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 2318.6961
Zero-point vibrational energy (Hartree): 0.178112
Internal energy at 0 K (Hartree): -461.363517
Internal energy at 298.15 K (Hartree): -461.352038
Enthalpy at 298.15 K (Hartree): -461.351093
Free energy at 298.15 K (Hartree): -461.402822
Heat capacity at 298.15 K (cal/mol K): 38.232
Atomization energy at 0 K (kcal/mol): -1936.4124528481
Atomization energy at 298.15 K (kcal/mol): -1947.872649715
Atomization enthalpy at 298.15 K (kcal/mol): -1959.726922234
Atomization free energy at 298.15 K (kcal/mol): -1797.9387868001