Molecule SMILES: C#CCCN=CNC=O
Rotational constants A, B, C (GHz): 4.85306, 0.58743, 0.52739
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1972.4758
Zero-point vibrational energy (Hartree): 0.134165
Internal energy at 0 K (Hartree): -417.999841
Internal energy at 298.15 K (Hartree): -417.990111
Enthalpy at 298.15 K (Hartree): -417.989167
Free energy at 298.15 K (Hartree): -418.03547
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1684.688472516
Atomization energy at 298.15 K (kcal/mol): -1693.691971648
Atomization enthalpy at 298.15 K (kcal/mol): -1703.174887656
Atomization free energy at 298.15 K (kcal/mol): -1570.545840434