Molecule SMILES: CN(C=N)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.23049, 1.10643, 0.88194
Dipole moment mu (Debye): 4.705
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1266.6564
Zero-point vibrational energy (Hartree): 0.138451
Internal energy at 0 K (Hartree): -414.2272
Internal energy at 298.15 K (Hartree): -414.218797
Enthalpy at 298.15 K (Hartree): -414.217853
Free energy at 298.15 K (Hartree): -414.260602
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1666.483181408
Atomization energy at 298.15 K (kcal/mol): -1676.318757474
Atomization enthalpy at 298.15 K (kcal/mol): -1685.801673482
Atomization free energy at 298.15 K (kcal/mol): -1550.582896617