Molecule SMILES: Cc1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 3.28264, 2.01468, 1.26466
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 932.2218
Zero-point vibrational energy (Hartree): 0.131994
Internal energy at 0 K (Hartree): -376.124265
Internal energy at 298.15 K (Hartree): -376.115641
Enthalpy at 298.15 K (Hartree): -376.114696
Free energy at 298.15 K (Hartree): -376.157053
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1505.738593441
Atomization energy at 298.15 K (kcal/mol): -1514.546309765
Atomization enthalpy at 298.15 K (kcal/mol): -1523.436229768
Atomization free energy at 298.15 K (kcal/mol): -1398.5801365291