Molecule SMILES: Cc1ccc(nc1)C
Rotational constants A, B, C (GHz): 5.55465, 1.47713, 1.18391
Dipole moment mu (Debye): 1.9275
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1028.8444
Zero-point vibrational energy (Hartree): 0.143123
Internal energy at 0 K (Hartree): -326.803047
Internal energy at 298.15 K (Hartree): -326.795149
Enthalpy at 298.15 K (Hartree): -326.794205
Free energy at 298.15 K (Hartree): -326.836306
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1750.326541425
Atomization energy at 298.15 K (kcal/mol): -1760.480264554
Atomization enthalpy at 298.15 K (kcal/mol): -1769.963808071
Atomization free energy at 298.15 K (kcal/mol): -1637.702481123