Molecule SMILES: Cc1c(c(c([nH]1)O)N)N
Rotational constants A, B, C (GHz): 2.3301, 1.54277, 0.9398
Dipole moment mu (Debye): 1.5951
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.1563
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1223.6625
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -435.291222
Internal energy at 298.15 K (Hartree): -435.281182
Enthalpy at 298.15 K (Hartree): -435.280238
Free energy at 298.15 K (Hartree): -435.32555
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -1718.585881187
Atomization energy at 298.15 K (kcal/mol): -1728.282777764
Atomization enthalpy at 298.15 K (kcal/mol): -1738.358689777
Atomization free energy at 298.15 K (kcal/mol): -1596.633272091