Molecule SMILES: c1c2c([nH]c1O)CCO2
Rotational constants A, B, C (GHz): 4.7383, 1.20988, 0.97899
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1147.746
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -437.902772
Internal energy at 298.15 K (Hartree): -437.895118
Enthalpy at 298.15 K (Hartree): -437.894174
Free energy at 298.15 K (Hartree): -437.93472
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1636.0477398901
Atomization energy at 298.15 K (kcal/mol): -1645.4653949621
Atomization enthalpy at 298.15 K (kcal/mol): -1654.355314965
Atomization free energy at 298.15 K (kcal/mol): -1526.3328113121