Molecule SMILES: c1cc-2nconc2c1
Rotational constants A, B, C (GHz): 3.96286, 1.73845, 1.20836
Dipole moment mu (Debye): 0.9327
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1335
Electronic spatial extent r2 (Bohr^2): 924.8361
Zero-point vibrational energy (Hartree): 0.091761
Internal energy at 0 K (Hartree): -415.601376
Internal energy at 298.15 K (Hartree): -415.59541
Enthalpy at 298.15 K (Hartree): -415.594466
Free energy at 298.15 K (Hartree): -415.631585
Heat capacity at 298.15 K (cal/mol K): 23.957
Atomization energy at 0 K (kcal/mol): -1435.3333386591
Atomization energy at 298.15 K (kcal/mol): -1443.144570691
Atomization enthalpy at 298.15 K (kcal/mol): -1450.255502679
Atomization free energy at 298.15 K (kcal/mol): -1344.531531341