Molecule SMILES: C(C#N)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.95349, 0.82928, 0.68842
Dipole moment mu (Debye): 3.8907
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1514.0338
Zero-point vibrational energy (Hartree): 0.112517
Internal energy at 0 K (Hartree): -450.176549
Internal energy at 298.15 K (Hartree): -450.167077
Enthalpy at 298.15 K (Hartree): -450.166133
Free energy at 298.15 K (Hartree): -450.212801
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1498.3659902
Atomization energy at 298.15 K (kcal/mol): -1505.753026148
Atomization enthalpy at 298.15 K (kcal/mol): -1514.049950146
Atomization free energy at 298.15 K (kcal/mol): -1397.369044159