Molecule SMILES: c1c2c([nH]n1)nc[nH]2
Rotational constants A, B, C (GHz): 5.5943, 2.24716, 1.60318
Dipole moment mu (Debye): 3.0211
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 713.1172
Zero-point vibrational energy (Hartree): 0.089197
Internal energy at 0 K (Hartree): -373.727769
Internal energy at 298.15 K (Hartree): -373.722354
Enthalpy at 298.15 K (Hartree): -373.72141
Free energy at 298.15 K (Hartree): -373.757031
Heat capacity at 298.15 K (cal/mol K): 21.241
Atomization energy at 0 K (kcal/mol): -1257.619024805
Atomization energy at 298.15 K (kcal/mol): -1264.886206534
Atomization enthalpy at 298.15 K (kcal/mol): -1271.404770026
Atomization free energy at 298.15 K (kcal/mol): -1174.989894703