Molecule SMILES: Cc1c(c(n[nH]1)N)NC
Rotational constants A, B, C (GHz): 1.87236, 1.83479, 0.99065
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1217.1921
Zero-point vibrational energy (Hartree): 0.160395
Internal energy at 0 K (Hartree): -415.401979
Internal energy at 298.15 K (Hartree): -415.3921
Enthalpy at 298.15 K (Hartree): -415.391156
Free energy at 298.15 K (Hartree): -415.436976
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1775.815957005
Atomization energy at 298.15 K (kcal/mol): -1786.5024352751
Atomization enthalpy at 298.15 K (kcal/mol): -1797.171343293
Atomization free energy at 298.15 K (kcal/mol): -1647.545587297