Molecule SMILES: Cc1c(n[nH]c1N)C
Rotational constants A, B, C (GHz): 3.25951, 1.97017, 1.25082
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 965.3539
Zero-point vibrational energy (Hartree): 0.142791
Internal energy at 0 K (Hartree): -360.075643
Internal energy at 298.15 K (Hartree): -360.066885
Enthalpy at 298.15 K (Hartree): -360.065941
Free energy at 298.15 K (Hartree): -360.108707
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1623.832022187
Atomization energy at 298.15 K (kcal/mol): -1633.444832558
Atomization enthalpy at 298.15 K (kcal/mol): -1642.928376075
Atomization free energy at 298.15 K (kcal/mol): -1510.469383792