Molecule SMILES: CC1OCCC(=O)C1C
Rotational constants A, B, C (GHz): 2.23832, 1.52192, 1.13781
Dipole moment mu (Debye): 1.8646
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1170.8691
Zero-point vibrational energy (Hartree): 0.182504
Internal energy at 0 K (Hartree): -424.262038
Internal energy at 298.15 K (Hartree): -424.252927
Enthalpy at 298.15 K (Hartree): -424.251982
Free energy at 298.15 K (Hartree): -424.295632
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -2009.4093198001
Atomization energy at 298.15 K (kcal/mol): -2022.356085488
Atomization enthalpy at 298.15 K (kcal/mol): -2034.210358007
Atomization free energy at 298.15 K (kcal/mol): -1867.607973525