Molecule SMILES: Cc1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.32912, 1.99062, 1.26677
Dipole moment mu (Debye): 2.108
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 936.3563
Zero-point vibrational energy (Hartree): 0.132374
Internal energy at 0 K (Hartree): -376.120024
Internal energy at 298.15 K (Hartree): -376.111619
Enthalpy at 298.15 K (Hartree): -376.110675
Free energy at 298.15 K (Hartree): -376.152442
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1503.077327772
Atomization energy at 298.15 K (kcal/mol): -1512.022468567
Atomization enthalpy at 298.15 K (kcal/mol): -1520.913016079
Atomization free energy at 298.15 K (kcal/mol): -1395.6866925301