Molecule SMILES: c1cc2c(nc1)CCO2
Rotational constants A, B, C (GHz): 3.70786, 1.60912, 1.13967
Dipole moment mu (Debye): 1.1887
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1021.9219
Zero-point vibrational energy (Hartree): 0.128345
Internal energy at 0 K (Hartree): -400.819546
Internal energy at 298.15 K (Hartree): -400.812949
Enthalpy at 298.15 K (Hartree): -400.812005
Free energy at 298.15 K (Hartree): -400.850885
Heat capacity at 298.15 K (cal/mol K): 25.786
Atomization energy at 0 K (kcal/mol): -1720.498528619
Atomization energy at 298.15 K (kcal/mol): -1730.5800882131
Atomization enthalpy at 298.15 K (kcal/mol): -1739.470008216
Atomization free energy at 298.15 K (kcal/mol): -1610.657470732