Molecule SMILES: CCOCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.37518, 0.58241, 0.52062
Dipole moment mu (Debye): 1.3028
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 2068.6103
Zero-point vibrational energy (Hartree): 0.154804
Internal energy at 0 K (Hartree): -460.175542
Internal energy at 298.15 K (Hartree): -460.164845
Enthalpy at 298.15 K (Hartree): -460.163901
Free energy at 298.15 K (Hartree): -460.213465
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -1818.7990684871
Atomization energy at 298.15 K (kcal/mol): -1828.972871904
Atomization enthalpy at 298.15 K (kcal/mol): -1839.641779922
Atomization free energy at 298.15 K (kcal/mol): -1692.829146773