Molecule SMILES: Cc1[nH]c2conc2n1
Rotational constants A, B, C (GHz): 5.3759, 1.29671, 1.05157
Dipole moment mu (Debye): 6.6119
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1067.3267
Zero-point vibrational energy (Hartree): 0.102896
Internal energy at 0 K (Hartree): -432.871496
Internal energy at 298.15 K (Hartree): -432.864428
Enthalpy at 298.15 K (Hartree): -432.863484
Free energy at 298.15 K (Hartree): -432.90312
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1455.889278481
Atomization energy at 298.15 K (kcal/mol): -1463.89692083
Atomization enthalpy at 298.15 K (kcal/mol): -1471.6008488231
Atomization free energy at 298.15 K (kcal/mol): -1358.981808593