Molecule SMILES: c1c(c(n[nH]1)N)N2CC2
Rotational constants A, B, C (GHz): 3.02359, 1.44424, 1.02931
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1131.6878
Zero-point vibrational energy (Hartree): 0.138365
Internal energy at 0 K (Hartree): -414.16841
Internal energy at 298.15 K (Hartree): -414.160191
Enthalpy at 298.15 K (Hartree): -414.159247
Free energy at 298.15 K (Hartree): -414.201443
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1629.591927298
Atomization energy at 298.15 K (kcal/mol): -1639.54296502
Atomization enthalpy at 298.15 K (kcal/mol): -1649.025881028
Atomization free energy at 298.15 K (kcal/mol): -1513.460091686