Molecule SMILES: OCCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.3696, 0.95758, 0.83499
Dipole moment mu (Debye): 0.2623
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1386.983
Zero-point vibrational energy (Hartree): 0.175425
Internal energy at 0 K (Hartree): -386.117335
Internal energy at 298.15 K (Hartree): -386.107757
Enthalpy at 298.15 K (Hartree): -386.106813
Free energy at 298.15 K (Hartree): -386.152207
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1822.4549359211
Atomization energy at 298.15 K (kcal/mol): -1834.219474653
Atomization enthalpy at 298.15 K (kcal/mol): -1845.482006185
Atomization free energy at 298.15 K (kcal/mol): -1690.582664553