Molecule SMILES: Cc1nc2[nH]cnn2n1
Rotational constants A, B, C (GHz): 5.4833, 1.37011, 1.1037
Dipole moment mu (Debye): 4.325
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1031.81
Zero-point vibrational energy (Hartree): 0.104413
Internal energy at 0 K (Hartree): -429.067846
Internal energy at 298.15 K (Hartree): -429.060981
Enthalpy at 298.15 K (Hartree): -429.060037
Free energy at 298.15 K (Hartree): -429.099252
Heat capacity at 298.15 K (cal/mol K): 25.688
Atomization energy at 0 K (kcal/mol): -1418.225560792
Atomization energy at 298.15 K (kcal/mol): -1426.359959959
Atomization enthalpy at 298.15 K (kcal/mol): -1434.063887952
Atomization free energy at 298.15 K (kcal/mol): -1320.821103776