Molecule SMILES: Cc1c(c(n[nH]1)NC)N
Rotational constants A, B, C (GHz): 3.18529, 1.21278, 0.89406
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1316.6874
Zero-point vibrational energy (Hartree): 0.160115
Internal energy at 0 K (Hartree): -415.40391
Internal energy at 298.15 K (Hartree): -415.393768
Enthalpy at 298.15 K (Hartree): -415.392824
Free energy at 298.15 K (Hartree): -415.439073
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1777.027676884
Atomization energy at 298.15 K (kcal/mol): -1787.549120287
Atomization enthalpy at 298.15 K (kcal/mol): -1798.218028305
Atomization free energy at 298.15 K (kcal/mol): -1648.86147367