Molecule SMILES: c1cc2n(c1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.00825, 1.3582, 1.07569
Dipole moment mu (Debye): 2.9678
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1029.91
Zero-point vibrational energy (Hartree): 0.103388
Internal energy at 0 K (Hartree): -436.749515
Internal energy at 298.15 K (Hartree): -436.742962
Enthalpy at 298.15 K (Hartree): -436.742017
Free energy at 298.15 K (Hartree): -436.78064
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1540.220212991
Atomization energy at 298.15 K (kcal/mol): -1548.551649984
Atomization enthalpy at 298.15 K (kcal/mol): -1556.254950468
Atomization free energy at 298.15 K (kcal/mol): -1443.359806278