Molecule SMILES: c1cc-2[nH]ccnc2c1
Rotational constants A, B, C (GHz): 3.85518, 1.72267, 1.19064
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1275
Electronic spatial extent r2 (Bohr^2): 966.3557
Zero-point vibrational energy (Hartree): 0.117237
Internal energy at 0 K (Hartree): -379.723535
Internal energy at 298.15 K (Hartree): -379.71744
Enthalpy at 298.15 K (Hartree): -379.716496
Free energy at 298.15 K (Hartree): -379.753704
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1648.322443439
Atomization energy at 298.15 K (kcal/mol): -1657.830459807
Atomization enthalpy at 298.15 K (kcal/mol): -1666.127383805
Atomization free energy at 298.15 K (kcal/mol): -1544.380597661