Molecule SMILES: Cc1c([nH]cn1)C(C)C
Rotational constants A, B, C (GHz): 2.47125, 1.27124, 1.03401
Dipole moment mu (Debye): 3.4092
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1282.0934
Zero-point vibrational energy (Hartree): 0.18275
Internal energy at 0 K (Hartree): -383.32918
Internal energy at 298.15 K (Hartree): -383.319384
Enthalpy at 298.15 K (Hartree): -383.31844
Free energy at 298.15 K (Hartree): -383.364432
Heat capacity at 298.15 K (cal/mol K): 35.819
Atomization energy at 0 K (kcal/mol): -2027.3422720021
Atomization energy at 298.15 K (kcal/mol): -2039.8591940251
Atomization enthalpy at 298.15 K (kcal/mol): -2051.714094053
Atomization free energy at 298.15 K (kcal/mol): -1886.4771691551