Molecule SMILES: CN(C=N)c1cnno1
Rotational constants A, B, C (GHz): 4.41554, 1.1017, 0.88663
Dipole moment mu (Debye): 3.4206
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1225.0065
Zero-point vibrational energy (Hartree): 0.112243
Internal energy at 0 K (Hartree): -450.10247
Internal energy at 298.15 K (Hartree): -450.093984
Enthalpy at 298.15 K (Hartree): -450.09304
Free energy at 298.15 K (Hartree): -450.136556
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1451.880750989
Atomization energy at 298.15 K (kcal/mol): -1459.886510811
Atomization enthalpy at 298.15 K (kcal/mol): -1468.183434809
Atomization free energy at 298.15 K (kcal/mol): -1349.524620454