Molecule SMILES: c1c2n(nn1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.32354, 1.82288, 1.18608
Dipole moment mu (Debye): 4.7246
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 921.0962
Zero-point vibrational energy (Hartree): 0.079569
Internal energy at 0 K (Hartree): -468.808257
Internal energy at 298.15 K (Hartree): -468.802017
Enthalpy at 298.15 K (Hartree): -468.801073
Free energy at 298.15 K (Hartree): -468.839164
Heat capacity at 298.15 K (cal/mol K): 23.286
Atomization energy at 0 K (kcal/mol): -1279.8730039811
Atomization energy at 298.15 K (kcal/mol): -1286.622490785
Atomization enthalpy at 298.15 K (kcal/mol): -1293.140426768
Atomization free energy at 298.15 K (kcal/mol): -1195.63054824