Molecule SMILES: CN(C(=N)C#N)C(=O)N
Rotational constants A, B, C (GHz): 3.2142, 1.22587, 0.89243
Dipole moment mu (Debye): 1.8353
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1206.8881
Zero-point vibrational energy (Hartree): 0.112414
Internal energy at 0 K (Hartree): -450.178997
Internal energy at 298.15 K (Hartree): -450.169757
Enthalpy at 298.15 K (Hartree): -450.168812
Free energy at 298.15 K (Hartree): -450.213702
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1499.902132232
Atomization energy at 298.15 K (kcal/mol): -1507.434750268
Atomization enthalpy at 298.15 K (kcal/mol): -1515.731046757
Atomization free energy at 298.15 K (kcal/mol): -1397.934429768