Molecule SMILES: C1NC11CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.43112, 1.37242, 1.14297
Dipole moment mu (Debye): 2.5742
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1029.68
Zero-point vibrational energy (Hartree): 0.115982
Internal energy at 0 K (Hartree): -412.936832
Internal energy at 298.15 K (Hartree): -412.930055
Enthalpy at 298.15 K (Hartree): -412.929111
Free energy at 298.15 K (Hartree): -412.968433
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1484.61726801
Atomization energy at 298.15 K (kcal/mol): -1493.696068222
Atomization enthalpy at 298.15 K (kcal/mol): -1501.99299222
Atomization free energy at 298.15 K (kcal/mol): -1380.957801282