Molecule SMILES: c1c(c2n(n1)C=CC2)N
Rotational constants A, B, C (GHz): 3.32647, 1.65106, 1.11258
Dipole moment mu (Debye): 2.8711
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1037.3906
Zero-point vibrational energy (Hartree): 0.127723
Internal energy at 0 K (Hartree): -396.948859
Internal energy at 298.15 K (Hartree): -396.941653
Enthalpy at 298.15 K (Hartree): -396.940709
Free energy at 298.15 K (Hartree): -396.980372
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1640.7684900971
Atomization energy at 298.15 K (kcal/mol): -1650.467269201
Atomization enthalpy at 298.15 K (kcal/mol): -1659.357189204
Atomization free energy at 298.15 K (kcal/mol): -1530.67642861