Molecule SMILES: C#CCCN(C=N)C=O
Rotational constants A, B, C (GHz): 2.99312, 0.87648, 0.71328
Dipole moment mu (Debye): 3.6085
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1535.1652
Zero-point vibrational energy (Hartree): 0.134394
Internal energy at 0 K (Hartree): -417.998559
Internal energy at 298.15 K (Hartree): -417.988848
Enthalpy at 298.15 K (Hartree): -417.987904
Free energy at 298.15 K (Hartree): -418.034254
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -1683.884005978
Atomization energy at 298.15 K (kcal/mol): -1692.8994277811
Atomization enthalpy at 298.15 K (kcal/mol): -1702.382343789
Atomization free energy at 298.15 K (kcal/mol): -1569.78278949