Molecule SMILES: NC(C#N)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.84643, 1.1123, 0.82579
Dipole moment mu (Debye): 1.561
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1304.5448
Zero-point vibrational energy (Hartree): 0.112943
Internal energy at 0 K (Hartree): -450.156041
Internal energy at 298.15 K (Hartree): -450.146793
Enthalpy at 298.15 K (Hartree): -450.145849
Free energy at 298.15 K (Hartree): -450.190909
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1485.497035628
Atomization energy at 298.15 K (kcal/mol): -1493.024633592
Atomization enthalpy at 298.15 K (kcal/mol): -1501.32155759
Atomization free energy at 298.15 K (kcal/mol): -1383.631617131