Molecule SMILES: c1[nH]c2c(n1)nc[nH]2
Rotational constants A, B, C (GHz): 5.48286, 2.3126, 1.62655
Dipole moment mu (Debye): 6.9303
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 706.8191
Zero-point vibrational energy (Hartree): 0.088262
Internal energy at 0 K (Hartree): -373.736699
Internal energy at 298.15 K (Hartree): -373.730994
Enthalpy at 298.15 K (Hartree): -373.73005
Free energy at 298.15 K (Hartree): -373.766269
Heat capacity at 298.15 K (cal/mol K): 21.92
Atomization energy at 0 K (kcal/mol): -1263.222680175
Atomization energy at 298.15 K (kcal/mol): -1270.307884294
Atomization enthalpy at 298.15 K (kcal/mol): -1276.826447786
Atomization free energy at 298.15 K (kcal/mol): -1180.786822845