Molecule SMILES: c1cc2c(nc1)OCO2
Rotational constants A, B, C (GHz): 3.88104, 1.67667, 1.1798
Dipole moment mu (Debye): 2.1662
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 961.1496
Zero-point vibrational energy (Hartree): 0.104377
Internal energy at 0 K (Hartree): -436.745278
Internal energy at 298.15 K (Hartree): -436.738896
Enthalpy at 298.15 K (Hartree): -436.737951
Free energy at 298.15 K (Hartree): -436.776746
Heat capacity at 298.15 K (cal/mol K): 24.22
Atomization energy at 0 K (kcal/mol): -1537.5614573581
Atomization energy at 298.15 K (kcal/mol): -1546.00019839
Atomization enthalpy at 298.15 K (kcal/mol): -1553.703498874
Atomization free energy at 298.15 K (kcal/mol): -1440.9162862321