Molecule SMILES: Cc1ccncc1C
Rotational constants A, B, C (GHz): 3.22339, 2.18358, 1.323
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 923.656
Zero-point vibrational energy (Hartree): 0.143862
Internal energy at 0 K (Hartree): -326.800565
Internal energy at 298.15 K (Hartree): -326.793142
Enthalpy at 298.15 K (Hartree): -326.792198
Free energy at 298.15 K (Hartree): -326.831991
Heat capacity at 298.15 K (cal/mol K): 27.97
Atomization energy at 0 K (kcal/mol): -1748.769064087
Atomization energy at 298.15 K (kcal/mol): -1759.220853991
Atomization enthalpy at 298.15 K (kcal/mol): -1768.704397508
Atomization free energy at 298.15 K (kcal/mol): -1634.9947797881