Molecule SMILES: c1cc2c(nc1)OCC2
Rotational constants A, B, C (GHz): 3.72727, 1.61287, 1.14359
Dipole moment mu (Debye): 3.4711
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1020.3069
Zero-point vibrational energy (Hartree): 0.128616
Internal energy at 0 K (Hartree): -400.824617
Internal energy at 298.15 K (Hartree): -400.81805
Enthalpy at 298.15 K (Hartree): -400.817106
Free energy at 298.15 K (Hartree): -400.855896
Heat capacity at 298.15 K (cal/mol K): 25.617
Atomization energy at 0 K (kcal/mol): -1723.6806267581
Atomization energy at 298.15 K (kcal/mol): -1733.7810116221
Atomization enthalpy at 298.15 K (kcal/mol): -1742.670931625
Atomization free energy at 298.15 K (kcal/mol): -1613.8019183311