Molecule SMILES: CC1=C(N)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.38173, 1.84746, 1.04866
Dipole moment mu (Debye): 5.4446
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1103.5471
Zero-point vibrational energy (Hartree): 0.138678
Internal energy at 0 K (Hartree): -414.237217
Internal energy at 298.15 K (Hartree): -414.228855
Enthalpy at 298.15 K (Hartree): -414.22791
Free energy at 298.15 K (Hartree): -414.269843
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1672.768939061
Atomization energy at 298.15 K (kcal/mol): -1682.630242996
Atomization enthalpy at 298.15 K (kcal/mol): -1692.112531495
Atomization free energy at 298.15 K (kcal/mol): -1556.381707286