Molecule SMILES: c1c2c([nH]n1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.11817, 1.3103, 1.05004
Dipole moment mu (Debye): 3.5419
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1028.102
Zero-point vibrational energy (Hartree): 0.09239
Internal energy at 0 K (Hartree): -452.785261
Internal energy at 298.15 K (Hartree): -452.778876
Enthalpy at 298.15 K (Hartree): -452.777932
Free energy at 298.15 K (Hartree): -452.816172
Heat capacity at 298.15 K (cal/mol K): 24.559
Atomization energy at 0 K (kcal/mol): -1414.0469783611
Atomization energy at 298.15 K (kcal/mol): -1421.5946566131
Atomization enthalpy at 298.15 K (kcal/mol): -1428.7055886011
Atomization free energy at 298.15 K (kcal/mol): -1323.429658689