Molecule SMILES: c1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.93505, 3.33034, 1.81541
Dipole moment mu (Debye): 3.6668
Isotropic polarizability alpha (Bohr^3): 52.27
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 644.4786
Zero-point vibrational energy (Hartree): 0.092086
Internal energy at 0 K (Hartree): -356.679047
Internal energy at 298.15 K (Hartree): -356.672722
Enthalpy at 298.15 K (Hartree): -356.671777
Free energy at 298.15 K (Hartree): -356.708964
Heat capacity at 298.15 K (cal/mol K): 23.528
Atomization energy at 0 K (kcal/mol): -1142.821900836
Atomization energy at 298.15 K (kcal/mol): -1149.517421866
Atomization enthalpy at 298.15 K (kcal/mol): -1156.035985358
Atomization free energy at 298.15 K (kcal/mol): -1063.097509895