Molecule SMILES: C(C#N)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.16696, 1.42523, 0.95525
Dipole moment mu (Debye): 6.7287
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1192.5739
Zero-point vibrational energy (Hartree): 0.113262
Internal energy at 0 K (Hartree): -450.17315
Internal energy at 298.15 K (Hartree): -450.16409
Enthalpy at 298.15 K (Hartree): -450.163146
Free energy at 298.15 K (Hartree): -450.208057
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1496.233087109
Atomization energy at 298.15 K (kcal/mol): -1503.878656765
Atomization enthalpy at 298.15 K (kcal/mol): -1512.175580763
Atomization free energy at 298.15 K (kcal/mol): -1394.392141463