Molecule SMILES: c1cc-2cconc2c1
Rotational constants A, B, C (GHz): 3.92982, 1.6815, 1.17762
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1311
Electronic spatial extent r2 (Bohr^2): 958.9917
Zero-point vibrational energy (Hartree): 0.103575
Internal energy at 0 K (Hartree): -399.548562
Internal energy at 298.15 K (Hartree): -399.542483
Enthalpy at 298.15 K (Hartree): -399.541539
Free energy at 298.15 K (Hartree): -399.578812
Heat capacity at 298.15 K (cal/mol K): 24.886
Atomization energy at 0 K (kcal/mol): -1550.7962496771
Atomization energy at 298.15 K (kcal/mol): -1559.4257534451
Atomization enthalpy at 298.15 K (kcal/mol): -1567.129681438
Atomization free energy at 298.15 K (kcal/mol): -1453.6427962611