Molecule SMILES: Cc1ccnc(c1C)C
Rotational constants A, B, C (GHz): 2.29065, 1.73997, 1.00729
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1205.0252
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -366.094066
Internal energy at 298.15 K (Hartree): -366.084893
Enthalpy at 298.15 K (Hartree): -366.083949
Free energy at 298.15 K (Hartree): -366.128117
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -2028.752912234
Atomization energy at 298.15 K (kcal/mol): -2040.7728471291
Atomization enthalpy at 298.15 K (kcal/mol): -2052.034751152
Atomization free energy at 298.15 K (kcal/mol): -1894.127758883