Molecule SMILES: Cc1c(c([nH]n1)NC)N
Rotational constants A, B, C (GHz): 3.13268, 1.21261, 0.8989
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1314.8603
Zero-point vibrational energy (Hartree): 0.160381
Internal energy at 0 K (Hartree): -415.401036
Internal energy at 298.15 K (Hartree): -415.391092
Enthalpy at 298.15 K (Hartree): -415.390148
Free energy at 298.15 K (Hartree): -415.436004
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1775.224216018
Atomization energy at 298.15 K (kcal/mol): -1785.8699062031
Atomization enthalpy at 298.15 K (kcal/mol): -1796.538814221
Atomization free energy at 298.15 K (kcal/mol): -1646.935648549