Molecule SMILES: Cc1c([nH]nn1)C(C)C
Rotational constants A, B, C (GHz): 2.48724, 1.27344, 1.03865
Dipole moment mu (Debye): 4.7113
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1262.2195
Zero-point vibrational energy (Hartree): 0.170741
Internal energy at 0 K (Hartree): -399.349707
Internal energy at 298.15 K (Hartree): -399.339951
Enthalpy at 298.15 K (Hartree): -399.339007
Free energy at 298.15 K (Hartree): -399.386123
Heat capacity at 298.15 K (cal/mol K): 34.689
Atomization energy at 0 K (kcal/mol): -1891.6189779011
Atomization energy at 298.15 K (kcal/mol): -1903.2718200311
Atomization enthalpy at 298.15 K (kcal/mol): -1914.533724054
Atomization free energy at 298.15 K (kcal/mol): -1757.8616694971