Molecule SMILES: Cc1c(c([nH]c1C)N)C
Rotational constants A, B, C (GHz): 2.20364, 1.53245, 0.92382
Dipole moment mu (Debye): 0.8051
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1310.39
Zero-point vibrational energy (Hartree): 0.181388
Internal energy at 0 K (Hartree): -383.323602
Internal energy at 298.15 K (Hartree): -383.31266
Enthalpy at 298.15 K (Hartree): -383.311716
Free energy at 298.15 K (Hartree): -383.360237
Heat capacity at 298.15 K (cal/mol K): 38.509
Atomization energy at 0 K (kcal/mol): -2023.8420268001
Atomization energy at 298.15 K (kcal/mol): -2035.6398235091
Atomization enthalpy at 298.15 K (kcal/mol): -2047.494723537
Atomization free energy at 298.15 K (kcal/mol): -1883.8447689001