Molecule SMILES: CN(C=N)c1n[nH]nn1
Rotational constants A, B, C (GHz): 4.39578, 1.13588, 0.90777
Dipole moment mu (Debye): 2.7986
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1203.9138
Zero-point vibrational energy (Hartree): 0.114867
Internal energy at 0 K (Hartree): -446.291616
Internal energy at 298.15 K (Hartree): -446.283459
Enthalpy at 298.15 K (Hartree): -446.282514
Free energy at 298.15 K (Hartree): -446.32524
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1409.696458464
Atomization energy at 298.15 K (kcal/mol): -1417.908041238
Atomization enthalpy at 298.15 K (kcal/mol): -1426.204337727
Atomization free energy at 298.15 K (kcal/mol): -1306.690228605