Molecule SMILES: c1c(nc2n1C=CC2)N
Rotational constants A, B, C (GHz): 5.1067, 1.28672, 1.03568
Dipole moment mu (Debye): 2.5108
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1105.6805
Zero-point vibrational energy (Hartree): 0.127425
Internal energy at 0 K (Hartree): -396.97279
Internal energy at 298.15 K (Hartree): -396.965593
Enthalpy at 298.15 K (Hartree): -396.964648
Free energy at 298.15 K (Hartree): -397.004106
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1655.785407976
Atomization energy at 298.15 K (kcal/mol): -1665.4898346611
Atomization enthalpy at 298.15 K (kcal/mol): -1674.379127155
Atomization free energy at 298.15 K (kcal/mol): -1545.569727216