Molecule SMILES: C1C2NC2C2=NNC=C12
Rotational constants A, B, C (GHz): 3.98733, 1.57607, 1.22809
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 976.7205
Zero-point vibrational energy (Hartree): 0.129254
Internal energy at 0 K (Hartree): -396.923281
Internal energy at 298.15 K (Hartree): -396.916966
Enthalpy at 298.15 K (Hartree): -396.916022
Free energy at 298.15 K (Hartree): -396.953776
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1624.718064895
Atomization energy at 298.15 K (kcal/mol): -1634.975954518
Atomization enthalpy at 298.15 K (kcal/mol): -1643.865874521
Atomization free energy at 298.15 K (kcal/mol): -1513.987199246