Molecule SMILES: c12c(nc([nH]1)N)non2
Rotational constants A, B, C (GHz): 5.42262, 1.35181, 1.0833
Dipole moment mu (Debye): 7.5806
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 994.2724
Zero-point vibrational energy (Hartree): 0.080273
Internal energy at 0 K (Hartree): -464.953216
Internal energy at 298.15 K (Hartree): -464.946678
Enthalpy at 298.15 K (Hartree): -464.945734
Free energy at 298.15 K (Hartree): -464.9839
Heat capacity at 298.15 K (cal/mol K): 25.477
Atomization energy at 0 K (kcal/mol): -1209.960971273
Atomization energy at 298.15 K (kcal/mol): -1216.522832886
Atomization enthalpy at 298.15 K (kcal/mol): -1223.040768869
Atomization free energy at 298.15 K (kcal/mol): -1125.218390859