Molecule SMILES: c1c(c2c([nH]1)CCO2)O
Rotational constants A, B, C (GHz): 3.05952, 1.60115, 1.06816
Dipole moment mu (Debye): 2.7604
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1068.7394
Zero-point vibrational energy (Hartree): 0.126209
Internal energy at 0 K (Hartree): -437.896734
Internal energy at 298.15 K (Hartree): -437.888861
Enthalpy at 298.15 K (Hartree): -437.887917
Free energy at 298.15 K (Hartree): -437.928982
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1632.258840548
Atomization energy at 298.15 K (kcal/mol): -1641.539071149
Atomization enthalpy at 298.15 K (kcal/mol): -1650.428991152
Atomization free energy at 298.15 K (kcal/mol): -1522.7321646701