Molecule SMILES: c1cc2n(c1O)CCO2
Rotational constants A, B, C (GHz): 3.15794, 1.65853, 1.10756
Dipole moment mu (Debye): 2.1498
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1035.5022
Zero-point vibrational energy (Hartree): 0.126357
Internal energy at 0 K (Hartree): -437.905465
Internal energy at 298.15 K (Hartree): -437.897878
Enthalpy at 298.15 K (Hartree): -437.896934
Free energy at 298.15 K (Hartree): -437.937533
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1637.7376216271
Atomization energy at 298.15 K (kcal/mol): -1647.197319802
Atomization enthalpy at 298.15 K (kcal/mol): -1656.087239805
Atomization free energy at 298.15 K (kcal/mol): -1528.097994129