Molecule SMILES: Cc1cc(cnc1)C
Rotational constants A, B, C (GHz): 3.69222, 1.78347, 1.22077
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 997.3598
Zero-point vibrational energy (Hartree): 0.143296
Internal energy at 0 K (Hartree): -326.800711
Internal energy at 298.15 K (Hartree): -326.792826
Enthalpy at 298.15 K (Hartree): -326.791882
Free energy at 298.15 K (Hartree): -326.833947
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1748.860680401
Atomization energy at 298.15 K (kcal/mol): -1759.0225611471
Atomization enthalpy at 298.15 K (kcal/mol): -1768.506104664
Atomization free energy at 298.15 K (kcal/mol): -1636.2221873921