Molecule SMILES: CN=C(C(=O)NC=N)N
Rotational constants A, B, C (GHz): 3.61418, 0.95266, 0.75772
Dipole moment mu (Debye): 3.5234
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1464.2347
Zero-point vibrational energy (Hartree): 0.135489
Internal energy at 0 K (Hartree): -451.365045
Internal energy at 298.15 K (Hartree): -451.355135
Enthalpy at 298.15 K (Hartree): -451.354191
Free energy at 298.15 K (Hartree): -451.400309
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1616.30630675
Atomization energy at 298.15 K (kcal/mol): -1625.195599244
Atomization enthalpy at 298.15 K (kcal/mol): -1634.678515252
Atomization free energy at 298.15 K (kcal/mol): -1501.318420045