Molecule SMILES: Cc1nccnn1
Rotational constants A, B, C (GHz): 5.99624, 2.81573, 1.93894
Dipole moment mu (Debye): 2.2358
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 628.3686
Zero-point vibrational energy (Hartree): 0.091389
Internal energy at 0 K (Hartree): -319.573117
Internal energy at 298.15 K (Hartree): -319.567234
Enthalpy at 298.15 K (Hartree): -319.56629
Free energy at 298.15 K (Hartree): -319.603096
Heat capacity at 298.15 K (cal/mol K): 20.75
Atomization energy at 0 K (kcal/mol): -1213.025725229
Atomization energy at 298.15 K (kcal/mol): -1219.999232746
Atomization enthalpy at 298.15 K (kcal/mol): -1226.518423747
Atomization free energy at 298.15 K (kcal/mol): -1133.596263518