Molecule SMILES: Cc1cncc(c1C)C
Rotational constants A, B, C (GHz): 2.24206, 1.75059, 1.00126
Dipole moment mu (Debye): 2.8773
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1209.8355
Zero-point vibrational energy (Hartree): 0.171385
Internal energy at 0 K (Hartree): -366.092294
Internal energy at 298.15 K (Hartree): -366.083182
Enthalpy at 298.15 K (Hartree): -366.082238
Free energy at 298.15 K (Hartree): -366.126032
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -2027.640966286
Atomization energy at 298.15 K (kcal/mol): -2039.6991792301
Atomization enthalpy at 298.15 K (kcal/mol): -2050.961083253
Atomization free energy at 298.15 K (kcal/mol): -1892.819402618