Molecule SMILES: c1ccncc1
Rotational constants A, B, C (GHz): 6.06065, 5.83683, 2.97332
Dipole moment mu (Debye): 2.1103
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 432.2254
Zero-point vibrational energy (Hartree): 0.088683
Internal energy at 0 K (Hartree): -248.211932
Internal energy at 298.15 K (Hartree): -248.207665
Enthalpy at 298.15 K (Hartree): -248.206721
Free energy at 298.15 K (Hartree): -248.239325
Heat capacity at 298.15 K (cal/mol K): 16.093
Atomization energy at 0 K (kcal/mol): -1187.777900614
Atomization energy at 298.15 K (kcal/mol): -1194.87753744
Atomization enthalpy at 298.15 K (kcal/mol): -1200.804359945
Atomization free energy at 298.15 K (kcal/mol): -1116.469032872