Molecule SMILES: c1cnc2c(n1)cn[nH]2
Rotational constants A, B, C (GHz): 4.08593, 1.76241, 1.2313
Dipole moment mu (Debye): 1.4259
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 907.6373
Zero-point vibrational energy (Hartree): 0.094686
Internal energy at 0 K (Hartree): -411.844897
Internal energy at 298.15 K (Hartree): -411.839178
Enthalpy at 298.15 K (Hartree): -411.838234
Free energy at 298.15 K (Hartree): -411.87488
Heat capacity at 298.15 K (cal/mol K): 22.86
Atomization energy at 0 K (kcal/mol): -1427.269848009
Atomization energy at 298.15 K (kcal/mol): -1435.235447255
Atomization enthalpy at 298.15 K (kcal/mol): -1442.346379243
Atomization free energy at 298.15 K (kcal/mol): -1335.966033491