Molecule SMILES: CN(C=N)c1ncno1
Rotational constants A, B, C (GHz): 4.40299, 1.14825, 0.916
Dipole moment mu (Debye): 1.4234
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1198.267
Zero-point vibrational energy (Hartree): 0.114044
Internal energy at 0 K (Hartree): -450.131198
Internal energy at 298.15 K (Hartree): -450.123103
Enthalpy at 298.15 K (Hartree): -450.122159
Free energy at 298.15 K (Hartree): -450.164589
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1469.907829541
Atomization energy at 298.15 K (kcal/mol): -1478.158945382
Atomization enthalpy at 298.15 K (kcal/mol): -1486.45586938
Atomization free energy at 298.15 K (kcal/mol): -1367.115580251