Molecule SMILES: C#CCNC=O
Rotational constants A, B, C (GHz): 12.81085, 1.74827, 1.68822
Dipole moment mu (Debye): 3.3746
Isotropic polarizability alpha (Bohr^3): 49.89
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 691.5345
Zero-point vibrational energy (Hartree): 0.083614
Internal energy at 0 K (Hartree): -285.276634
Internal energy at 298.15 K (Hartree): -285.270024
Enthalpy at 298.15 K (Hartree): -285.269079
Free energy at 298.15 K (Hartree): -285.307545
Heat capacity at 298.15 K (cal/mol K): 22.134
Atomization energy at 0 K (kcal/mol): -1091.703135169
Atomization energy at 298.15 K (kcal/mol): -1097.331890899
Atomization enthalpy at 298.15 K (kcal/mol): -1103.258085895
Atomization free energy at 298.15 K (kcal/mol): -1022.345820417