Molecule SMILES: OCC1=CCC(O)C1O
Rotational constants A, B, C (GHz): 2.84342, 1.16796, 0.90749
Dipole moment mu (Debye): 1.8391
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1287.5985
Zero-point vibrational energy (Hartree): 0.159063
Internal energy at 0 K (Hartree): -460.162514
Internal energy at 298.15 K (Hartree): -460.153211
Enthalpy at 298.15 K (Hartree): -460.152267
Free energy at 298.15 K (Hartree): -460.197041
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1810.6238812351
Atomization energy at 298.15 K (kcal/mol): -1821.6724321981
Atomization enthalpy at 298.15 K (kcal/mol): -1832.341340216
Atomization free energy at 298.15 K (kcal/mol): -1682.5229389571