Molecule SMILES: C#CCN=COCC=O
Rotational constants A, B, C (GHz): 3.18844, 0.69787, 0.60819
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1762.8366
Zero-point vibrational energy (Hartree): 0.119618
Internal energy at 0 K (Hartree): -437.839419
Internal energy at 298.15 K (Hartree): -437.829395
Enthalpy at 298.15 K (Hartree): -437.828451
Free energy at 298.15 K (Hartree): -437.876954
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1596.2931622131
Atomization energy at 298.15 K (kcal/mol): -1604.223620955
Atomization enthalpy at 298.15 K (kcal/mol): -1613.113540958
Atomization free energy at 298.15 K (kcal/mol): -1490.084126418