Molecule SMILES: CN(C=N)c1nnon1
Rotational constants A, B, C (GHz): 4.33165, 1.13791, 0.90631
Dipole moment mu (Debye): 1.6868
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1190.1144
Zero-point vibrational energy (Hartree): 0.101042
Internal energy at 0 K (Hartree): -466.128525
Internal energy at 298.15 K (Hartree): -466.12052
Enthalpy at 298.15 K (Hartree): -466.119575
Free energy at 298.15 K (Hartree): -466.161838
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1319.62632664
Atomization energy at 298.15 K (kcal/mol): -1327.044738038
Atomization enthalpy at 298.15 K (kcal/mol): -1334.748038522
Atomization free energy at 298.15 K (kcal/mol): -1223.162505615