Molecule SMILES: C1NC11CN2N=NC=C12
Rotational constants A, B, C (GHz): 4.51231, 1.32741, 1.11661
Dipole moment mu (Debye): 4.5234
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1045.1263
Zero-point vibrational energy (Hartree): 0.115327
Internal energy at 0 K (Hartree): -412.912033
Internal energy at 298.15 K (Hartree): -412.905286
Enthalpy at 298.15 K (Hartree): -412.904342
Free energy at 298.15 K (Hartree): -412.943406
Heat capacity at 298.15 K (cal/mol K): 25.777
Atomization energy at 0 K (kcal/mol): -1469.055672319
Atomization energy at 298.15 K (kcal/mol): -1478.153297801
Atomization enthalpy at 298.15 K (kcal/mol): -1486.450221799
Atomization free energy at 298.15 K (kcal/mol): -1365.253133539