Molecule SMILES: Cc1c(ncc(n1)N)N
Rotational constants A, B, C (GHz): 3.05072, 1.42633, 0.97983
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1174.4834
Zero-point vibrational energy (Hartree): 0.137855
Internal energy at 0 K (Hartree): -414.25683
Internal energy at 298.15 K (Hartree): -414.248396
Enthalpy at 298.15 K (Hartree): -414.247452
Free energy at 298.15 K (Hartree): -414.289326
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1685.076273078
Atomization energy at 298.15 K (kcal/mol): -1694.892396365
Atomization enthalpy at 298.15 K (kcal/mol): -1704.375312373
Atomization free energy at 298.15 K (kcal/mol): -1568.607465133