Molecule SMILES: OCC1=CC(O)CCC1
Rotational constants A, B, C (GHz): 2.35161, 1.19891, 0.83558
Dipole moment mu (Debye): 3.1808
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1394.5077
Zero-point vibrational energy (Hartree): 0.182981
Internal energy at 0 K (Hartree): -424.237697
Internal energy at 298.15 K (Hartree): -424.22833
Enthalpy at 298.15 K (Hartree): -424.227386
Free energy at 298.15 K (Hartree): -424.271874
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1994.1351232311
Atomization energy at 298.15 K (kcal/mol): -2006.9212466151
Atomization enthalpy at 298.15 K (kcal/mol): -2018.776146643
Atomization free energy at 298.15 K (kcal/mol): -1852.6996147031