Molecule SMILES: Cc1c([nH]nc1C)C
Rotational constants A, B, C (GHz): 3.24208, 1.93154, 1.2383
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 997.879
Zero-point vibrational energy (Hartree): 0.153532
Internal energy at 0 K (Hartree): -344.030575
Internal energy at 298.15 K (Hartree): -344.021517
Enthalpy at 298.15 K (Hartree): -344.020573
Free energy at 298.15 K (Hartree): -344.06521
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1744.155617919
Atomization energy at 298.15 K (kcal/mol): -1754.469355843
Atomization enthalpy at 298.15 K (kcal/mol): -1764.545895365
Atomization free energy at 298.15 K (kcal/mol): -1625.401422196