Molecule SMILES: c1c[nH]c2c1[nH]cn2
Rotational constants A, B, C (GHz): 5.37227, 2.25267, 1.58715
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 734.6853
Zero-point vibrational energy (Hartree): 0.100279
Internal energy at 0 K (Hartree): -357.690778
Internal energy at 298.15 K (Hartree): -357.685074
Enthalpy at 298.15 K (Hartree): -357.68413
Free energy at 298.15 K (Hartree): -357.720199
Heat capacity at 298.15 K (cal/mol K): 22.857
Atomization energy at 0 K (kcal/mol): -1383.01101073
Atomization energy at 298.15 K (kcal/mol): -1390.986022611
Atomization enthalpy at 298.15 K (kcal/mol): -1398.097582108
Atomization free energy at 298.15 K (kcal/mol): -1294.104280592