Molecule SMILES: c1c2c([nH]n1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.45113, 1.65038, 1.12437
Dipole moment mu (Debye): 2.8025
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 972.881
Zero-point vibrational energy (Hartree): 0.093338
Internal energy at 0 K (Hartree): -452.793918
Internal energy at 298.15 K (Hartree): -452.787631
Enthalpy at 298.15 K (Hartree): -452.786687
Free energy at 298.15 K (Hartree): -452.824744
Heat capacity at 298.15 K (cal/mol K): 23.953
Atomization energy at 0 K (kcal/mol): -1419.4793237741
Atomization energy at 298.15 K (kcal/mol): -1427.0884979081
Atomization enthalpy at 298.15 K (kcal/mol): -1434.199429896
Atomization free energy at 298.15 K (kcal/mol): -1328.8086658371