Molecule SMILES: c1c(c(c[nH]1)O)CCO
Rotational constants A, B, C (GHz): 3.00532, 1.2636, 0.94747
Dipole moment mu (Debye): 3.1319
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1222.5755
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -439.115883
Internal energy at 298.15 K (Hartree): -439.107197
Enthalpy at 298.15 K (Hartree): -439.106253
Free energy at 298.15 K (Hartree): -439.14925
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1769.434190475
Atomization energy at 298.15 K (kcal/mol): -1779.9813617471
Atomization enthalpy at 298.15 K (kcal/mol): -1790.05727376
Atomization free energy at 298.15 K (kcal/mol): -1647.238735396