Molecule SMILES: OCC1CC(C1)OC=O
Rotational constants A, B, C (GHz): 5.70207, 0.64424, 0.6237
Dipole moment mu (Debye): 4.8595
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1755.9996
Zero-point vibrational energy (Hartree): 0.157623
Internal energy at 0 K (Hartree): -460.166904
Internal energy at 298.15 K (Hartree): -460.157374
Enthalpy at 298.15 K (Hartree): -460.15643
Free energy at 298.15 K (Hartree): -460.202699
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -1813.3786457451
Atomization energy at 298.15 K (kcal/mol): -1824.284752165
Atomization enthalpy at 298.15 K (kcal/mol): -1834.953660183
Atomization free energy at 298.15 K (kcal/mol): -1686.073384879