Molecule SMILES: CN(C(=N)C#C)C(=O)N
Rotational constants A, B, C (GHz): 3.21364, 1.22264, 0.89066
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1232.3101
Zero-point vibrational energy (Hartree): 0.123014
Internal energy at 0 K (Hartree): -434.078266
Internal energy at 298.15 K (Hartree): -434.068756
Enthalpy at 298.15 K (Hartree): -434.067812
Free energy at 298.15 K (Hartree): -434.113083
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1585.296694497
Atomization energy at 298.15 K (kcal/mol): -1593.549065356
Atomization enthalpy at 298.15 K (kcal/mol): -1602.438985359
Atomization free energy at 298.15 K (kcal/mol): -1477.021899074