Molecule SMILES: C#CCCN=C(C=O)N
Rotational constants A, B, C (GHz): 6.08794, 0.6353, 0.60575
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1767.8065
Zero-point vibrational energy (Hartree): 0.133411
Internal energy at 0 K (Hartree): -417.987386
Internal energy at 298.15 K (Hartree): -417.977451
Enthalpy at 298.15 K (Hartree): -417.976507
Free energy at 298.15 K (Hartree): -418.023313
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1676.872847921
Atomization energy at 298.15 K (kcal/mol): -1685.747707708
Atomization enthalpy at 298.15 K (kcal/mol): -1695.230623716
Atomization free energy at 298.15 K (kcal/mol): -1562.917213521