Molecule SMILES: Cc1c2n(nn1)CCN2
Rotational constants A, B, C (GHz): 3.27, 1.58055, 1.09372
Dipole moment mu (Debye): 5.5955
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1084.0832
Zero-point vibrational energy (Hartree): 0.139267
Internal energy at 0 K (Hartree): -414.187688
Internal energy at 298.15 K (Hartree): -414.179997
Enthalpy at 298.15 K (Hartree): -414.179053
Free energy at 298.15 K (Hartree): -414.220323
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1641.6890458
Atomization energy at 298.15 K (kcal/mol): -1651.9714082741
Atomization enthalpy at 298.15 K (kcal/mol): -1661.454324282
Atomization free energy at 298.15 K (kcal/mol): -1525.307461606