Molecule SMILES: CCC1OC(=O)OC1C
Rotational constants A, B, C (GHz): 2.42849, 1.34484, 0.95895
Dipole moment mu (Debye): 5.3258
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1262.0682
Zero-point vibrational energy (Hartree): 0.158996
Internal energy at 0 K (Hartree): -460.230948
Internal energy at 298.15 K (Hartree): -460.222014
Enthalpy at 298.15 K (Hartree): -460.22107
Free energy at 298.15 K (Hartree): -460.264941
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1853.5668321411
Atomization energy at 298.15 K (kcal/mol): -1864.846933925
Atomization enthalpy at 298.15 K (kcal/mol): -1875.515841943
Atomization free energy at 298.15 K (kcal/mol): -1725.1308000571