Molecule SMILES: c1c2c(c([nH]1)O)OCC2
Rotational constants A, B, C (GHz): 3.16881, 1.56642, 1.06656
Dipole moment mu (Debye): 0.8725
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1070.3819
Zero-point vibrational energy (Hartree): 0.126105
Internal energy at 0 K (Hartree): -437.902357
Internal energy at 298.15 K (Hartree): -437.894447
Enthalpy at 298.15 K (Hartree): -437.893503
Free energy at 298.15 K (Hartree): -437.934667
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1635.7873236551
Atomization energy at 298.15 K (kcal/mol): -1645.044336423
Atomization enthalpy at 298.15 K (kcal/mol): -1653.934256426
Atomization free energy at 298.15 K (kcal/mol): -1526.299553335