Molecule SMILES: c1c[nH]nc1
Rotational constants A, B, C (GHz): 9.66859, 9.44683, 4.77821
Dipole moment mu (Debye): 2.2277
Isotropic polarizability alpha (Bohr^3): 39.17
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 284.6224
Zero-point vibrational energy (Hartree): 0.071284
Internal energy at 0 K (Hartree): -226.144377
Internal energy at 298.15 K (Hartree): -226.140644
Enthalpy at 298.15 K (Hartree): -226.1397
Free energy at 298.15 K (Hartree): -226.170637
Heat capacity at 298.15 K (cal/mol K): 13.255
Atomization energy at 0 K (kcal/mol): -900.630409723
Atomization energy at 298.15 K (kcal/mol): -906.286775849
Atomization enthalpy at 298.15 K (kcal/mol): -911.028233853
Atomization free energy at 298.15 K (kcal/mol): -844.115066656