Molecule SMILES: Cc1c(c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 3.28389, 1.9534, 1.2443
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 963.4187
Zero-point vibrational energy (Hartree): 0.143167
Internal energy at 0 K (Hartree): -360.070753
Internal energy at 298.15 K (Hartree): -360.061847
Enthalpy at 298.15 K (Hartree): -360.060902
Free energy at 298.15 K (Hartree): -360.103798
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1620.763503177
Atomization energy at 298.15 K (kcal/mol): -1630.283442216
Atomization enthalpy at 298.15 K (kcal/mol): -1639.766358224
Atomization free energy at 298.15 K (kcal/mol): -1507.388942111