Molecule SMILES: CN(C=N)c1ncon1
Rotational constants A, B, C (GHz): 4.32984, 1.13797, 0.90626
Dipole moment mu (Debye): 2.0527
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1206.7345
Zero-point vibrational energy (Hartree): 0.114133
Internal energy at 0 K (Hartree): -450.128122
Internal energy at 298.15 K (Hartree): -450.12009
Enthalpy at 298.15 K (Hartree): -450.119146
Free energy at 298.15 K (Hartree): -450.16139
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1467.977611857
Atomization energy at 298.15 K (kcal/mol): -1476.268260765
Atomization enthalpy at 298.15 K (kcal/mol): -1484.565184763
Atomization free energy at 298.15 K (kcal/mol): -1365.10817896