Molecule SMILES: c1c2cnncc2c[nH]1
Rotational constants A, B, C (GHz): 4.16839, 1.61215, 1.16253
Dipole moment mu (Debye): 7.2816
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 961.3139
Zero-point vibrational energy (Hartree): 0.105661
Internal energy at 0 K (Hartree): -395.766043
Internal energy at 298.15 K (Hartree): -395.760021
Enthalpy at 298.15 K (Hartree): -395.759077
Free energy at 298.15 K (Hartree): -395.796294
Heat capacity at 298.15 K (cal/mol K): 24.405
Atomization energy at 0 K (kcal/mol): -1526.392424667
Atomization energy at 298.15 K (kcal/mol): -1535.057068939
Atomization enthalpy at 298.15 K (kcal/mol): -1542.760996932
Atomization free energy at 298.15 K (kcal/mol): -1428.879408594