Molecule SMILES: c12c([nH]nn1)nc([nH]2)N
Rotational constants A, B, C (GHz): 5.54695, 1.32839, 1.07341
Dipole moment mu (Debye): 4.8053
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1016.4845
Zero-point vibrational energy (Hartree): 0.093653
Internal energy at 0 K (Hartree): -445.112029
Internal energy at 298.15 K (Hartree): -445.105293
Enthalpy at 298.15 K (Hartree): -445.104348
Free energy at 298.15 K (Hartree): -445.142867
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1297.346619595
Atomization energy at 298.15 K (kcal/mol): -1304.67278717
Atomization enthalpy at 298.15 K (kcal/mol): -1311.783091649
Atomization free energy at 298.15 K (kcal/mol): -1205.963111434