Molecule SMILES: Cc1c([nH]nc1N)C
Rotational constants A, B, C (GHz): 3.26632, 1.97466, 1.25228
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 964.3003
Zero-point vibrational energy (Hartree): 0.142997
Internal energy at 0 K (Hartree): -360.079031
Internal energy at 298.15 K (Hartree): -360.070299
Enthalpy at 298.15 K (Hartree): -360.069354
Free energy at 298.15 K (Hartree): -360.112196
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1625.958022679
Atomization energy at 298.15 K (kcal/mol): -1635.587148284
Atomization enthalpy at 298.15 K (kcal/mol): -1645.070064292
Atomization free energy at 298.15 K (kcal/mol): -1512.658762693