Molecule SMILES: Cc1c([nH]c(c1N)C)C
Rotational constants A, B, C (GHz): 2.22456, 1.52524, 0.92464
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1312.6062
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -383.321921
Internal energy at 298.15 K (Hartree): -383.310977
Enthalpy at 298.15 K (Hartree): -383.310032
Free energy at 298.15 K (Hartree): -383.358453
Heat capacity at 298.15 K (cal/mol K): 38.544
Atomization energy at 0 K (kcal/mol): -2022.787184171
Atomization energy at 298.15 K (kcal/mol): -2034.583725862
Atomization enthalpy at 298.15 K (kcal/mol): -2046.437998381
Atomization free energy at 298.15 K (kcal/mol): -1882.7252928441