Molecule SMILES: CN=CNC(=O)NC=N
Rotational constants A, B, C (GHz): 7.51646, 0.62224, 0.57671
Dipole moment mu (Debye): 4.2358
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1878.7793
Zero-point vibrational energy (Hartree): 0.135151
Internal energy at 0 K (Hartree): -451.361615
Internal energy at 298.15 K (Hartree): -451.351561
Enthalpy at 298.15 K (Hartree): -451.350617
Free energy at 298.15 K (Hartree): -451.398061
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1614.15395088
Atomization energy at 298.15 K (kcal/mol): -1622.952882078
Atomization enthalpy at 298.15 K (kcal/mol): -1632.435798086
Atomization free energy at 298.15 K (kcal/mol): -1499.907779813