Molecule SMILES: Cn1cccn1
Rotational constants A, B, C (GHz): 9.0053, 3.72959, 2.68228
Dipole moment mu (Debye): 2.2871
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 484.7442
Zero-point vibrational energy (Hartree): 0.098746
Internal energy at 0 K (Hartree): -265.433051
Internal energy at 298.15 K (Hartree): -265.427628
Enthalpy at 298.15 K (Hartree): -265.426683
Free energy at 298.15 K (Hartree): -265.462467
Heat capacity at 298.15 K (cal/mol K): 18.727
Atomization energy at 0 K (kcal/mol): -1177.585271927
Atomization energy at 298.15 K (kcal/mol): -1184.847433584
Atomization enthalpy at 298.15 K (kcal/mol): -1191.366624585
Atomization free energy at 298.15 K (kcal/mol): -1100.552267087