Molecule SMILES: c1c[nH]c2c1cn[nH]2
Rotational constants A, B, C (GHz): 5.46798, 2.17531, 1.55621
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 744.8473
Zero-point vibrational energy (Hartree): 0.099762
Internal energy at 0 K (Hartree): -357.665928
Internal energy at 298.15 K (Hartree): -357.659906
Enthalpy at 298.15 K (Hartree): -357.658962
Free energy at 298.15 K (Hartree): -357.695713
Heat capacity at 298.15 K (cal/mol K): 23.32
Atomization energy at 0 K (kcal/mol): -1367.41741208
Atomization energy at 298.15 K (kcal/mol): -1375.192876099
Atomization enthalpy at 298.15 K (kcal/mol): -1382.304435596
Atomization free energy at 298.15 K (kcal/mol): -1278.739095218