Molecule SMILES: c1nc(c2n1CC=C2)N
Rotational constants A, B, C (GHz): 3.47038, 1.60845, 1.10832
Dipole moment mu (Debye): 2.7804
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1041.3506
Zero-point vibrational energy (Hartree): 0.128211
Internal energy at 0 K (Hartree): -396.973335
Internal energy at 298.15 K (Hartree): -396.966233
Enthalpy at 298.15 K (Hartree): -396.965289
Free energy at 298.15 K (Hartree): -397.00465
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1656.1274003811
Atomization energy at 298.15 K (kcal/mol): -1665.891440421
Atomization enthalpy at 298.15 K (kcal/mol): -1674.781360424
Atomization free energy at 298.15 K (kcal/mol): -1545.9110921121