Molecule SMILES: c1c2n(cn1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.31093, 1.78547, 1.16854
Dipole moment mu (Debye): 2.4183
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 945.4043
Zero-point vibrational energy (Hartree): 0.092039
Internal energy at 0 K (Hartree): -452.795577
Internal energy at 298.15 K (Hartree): -452.789208
Enthalpy at 298.15 K (Hartree): -452.788264
Free energy at 298.15 K (Hartree): -452.826578
Heat capacity at 298.15 K (cal/mol K): 24.114
Atomization energy at 0 K (kcal/mol): -1420.5203612051
Atomization energy at 298.15 K (kcal/mol): -1428.078079601
Atomization enthalpy at 298.15 K (kcal/mol): -1435.189011589
Atomization free energy at 298.15 K (kcal/mol): -1329.959517343