Molecule SMILES: C(C#CC#N)NC(=O)N
Rotational constants A, B, C (GHz): 5.81045, 0.54341, 0.52313
Dipole moment mu (Debye): 4.9299
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1968.5384
Zero-point vibrational energy (Hartree): 0.100788
Internal energy at 0 K (Hartree): -432.889365
Internal energy at 298.15 K (Hartree): -432.880007
Enthalpy at 298.15 K (Hartree): -432.879062
Free energy at 298.15 K (Hartree): -432.925153
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1467.102236802
Atomization energy at 298.15 K (kcal/mol): -1473.672883541
Atomization enthalpy at 298.15 K (kcal/mol): -1481.376184025
Atomization free energy at 298.15 K (kcal/mol): -1372.80771439