Molecule SMILES: Cc1ccc(nc1C)C
Rotational constants A, B, C (GHz): 2.96395, 1.34746, 0.94248
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1285.9354
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -366.098595
Internal energy at 298.15 K (Hartree): -366.08928
Enthalpy at 298.15 K (Hartree): -366.088336
Free energy at 298.15 K (Hartree): -366.132837
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2031.594900495
Atomization energy at 298.15 K (kcal/mol): -2043.5257291121
Atomization enthalpy at 298.15 K (kcal/mol): -2054.787633135
Atomization free energy at 298.15 K (kcal/mol): -1897.0896013631