Molecule SMILES: CCCOCC(O)C=O
Rotational constants A, B, C (GHz): 4.54187, 0.59103, 0.5465
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 2039.0315
Zero-point vibrational energy (Hartree): 0.179203
Internal energy at 0 K (Hartree): -461.362472
Internal energy at 298.15 K (Hartree): -461.351642
Enthalpy at 298.15 K (Hartree): -461.350698
Free energy at 298.15 K (Hartree): -461.400275
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -1935.7567059431
Atomization energy at 298.15 K (kcal/mol): -1947.6241561511
Atomization enthalpy at 298.15 K (kcal/mol): -1959.479056179
Atomization free energy at 298.15 K (kcal/mol): -1796.3405213771