Molecule SMILES: CNC(=O)NC=N
Rotational constants A, B, C (GHz): 4.45742, 2.07142, 1.42693
Dipole moment mu (Debye): 3.1627
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 817.129
Zero-point vibrational energy (Hartree): 0.114527
Internal energy at 0 K (Hartree): -357.944802
Internal energy at 298.15 K (Hartree): -357.937131
Enthalpy at 298.15 K (Hartree): -357.936187
Free energy at 298.15 K (Hartree): -357.977356
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1309.242935217
Atomization energy at 298.15 K (kcal/mol): -1316.870934621
Atomization enthalpy at 298.15 K (kcal/mol): -1324.576117632
Atomization free energy at 298.15 K (kcal/mol): -1217.802323737