Molecule SMILES: CNC(=N)n1nnnn1
Rotational constants A, B, C (GHz): 4.63452, 1.13235, 0.91535
Dipole moment mu (Debye): 3.6686
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1197.1819
Zero-point vibrational energy (Hartree): 0.101013
Internal energy at 0 K (Hartree): -462.314196
Internal energy at 298.15 K (Hartree): -462.305773
Enthalpy at 298.15 K (Hartree): -462.304828
Free energy at 298.15 K (Hartree): -462.3485
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1275.26144034
Atomization energy at 298.15 K (kcal/mol): -1282.416925467
Atomization enthalpy at 298.15 K (kcal/mol): -1290.120225951
Atomization free energy at 298.15 K (kcal/mol): -1179.059290568