Molecule SMILES: c1c2n(nn1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.26266, 1.37108, 1.09525
Dipole moment mu (Debye): 1.677
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 979.8191
Zero-point vibrational energy (Hartree): 0.079863
Internal energy at 0 K (Hartree): -468.820371
Internal energy at 298.15 K (Hartree): -468.814208
Enthalpy at 298.15 K (Hartree): -468.813264
Free energy at 298.15 K (Hartree): -468.851214
Heat capacity at 298.15 K (cal/mol K): 23.1
Atomization energy at 0 K (kcal/mol): -1287.474648007
Atomization energy at 298.15 K (kcal/mol): -1294.272453004
Atomization enthalpy at 298.15 K (kcal/mol): -1300.790388987
Atomization free energy at 298.15 K (kcal/mol): -1203.1920316901