Molecule SMILES: N=C1C=CON=NC1=N
Rotational constants A, B, C (GHz): 2.57557, 1.82678, 1.18927
Dipole moment mu (Debye): 1.0211
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 974.0673
Zero-point vibrational energy (Hartree): 0.087932
Internal energy at 0 K (Hartree): -448.850381
Internal energy at 298.15 K (Hartree): -448.842656
Enthalpy at 298.15 K (Hartree): -448.841712
Free energy at 298.15 K (Hartree): -448.882976
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1294.035254602
Atomization energy at 298.15 K (kcal/mol): -1300.741443285
Atomization enthalpy at 298.15 K (kcal/mol): -1307.852375273
Atomization free energy at 298.15 K (kcal/mol): -1204.11446992