Molecule SMILES: c1c(nncn1)N=CN
Rotational constants A, B, C (GHz): 5.58161, 0.9859, 0.84025
Dipole moment mu (Debye): 4.8876
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1282.4581
Zero-point vibrational energy (Hartree): 0.102644
Internal energy at 0 K (Hartree): -429.067814
Internal energy at 298.15 K (Hartree): -429.05989
Enthalpy at 298.15 K (Hartree): -429.058946
Free energy at 298.15 K (Hartree): -429.101043
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1418.205480504
Atomization energy at 298.15 K (kcal/mol): -1425.67534764
Atomization enthalpy at 298.15 K (kcal/mol): -1433.379275633
Atomization free energy at 298.15 K (kcal/mol): -1321.944972395