Molecule SMILES: OCCC1CC1(O)CO
Rotational constants A, B, C (GHz): 4.79245, 0.66524, 0.639
Dipole moment mu (Debye): 2.6417
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1775.0742
Zero-point vibrational energy (Hartree): 0.179989
Internal energy at 0 K (Hartree): -461.332663
Internal energy at 298.15 K (Hartree): -461.321997
Enthalpy at 298.15 K (Hartree): -461.321053
Free energy at 298.15 K (Hartree): -461.368729
Heat capacity at 298.15 K (cal/mol K): 38.537
Atomization energy at 0 K (kcal/mol): -1917.0512901621
Atomization energy at 298.15 K (kcal/mol): -1929.021651846
Atomization enthalpy at 298.15 K (kcal/mol): -1940.876551874
Atomization free energy at 298.15 K (kcal/mol): -1776.545122463