Molecule SMILES: CN(C=N)c1[nH]ncn1
Rotational constants A, B, C (GHz): 4.36195, 1.12703, 0.90077
Dipole moment mu (Debye): 1.7592
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1227.7464
Zero-point vibrational energy (Hartree): 0.127159
Internal energy at 0 K (Hartree): -430.27402
Internal energy at 298.15 K (Hartree): -430.265817
Enthalpy at 298.15 K (Hartree): -430.264873
Free energy at 298.15 K (Hartree): -430.307253
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1547.258981444
Atomization energy at 298.15 K (kcal/mol): -1556.330879057
Atomization enthalpy at 298.15 K (kcal/mol): -1565.22079906
Atomization free energy at 298.15 K (kcal/mol): -1437.630021599