Molecule SMILES: OC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 4.238, 1.79259, 1.51936
Dipole moment mu (Debye): 4.9958
Isotropic polarizability alpha (Bohr^3): 57.42
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 819.5156
Zero-point vibrational energy (Hartree): 0.107605
Internal energy at 0 K (Hartree): -419.700471
Internal energy at 298.15 K (Hartree): -419.693722
Enthalpy at 298.15 K (Hartree): -419.692778
Free energy at 298.15 K (Hartree): -419.73124
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1425.2210311241
Atomization energy at 298.15 K (kcal/mol): -1433.428848844
Atomization enthalpy at 298.15 K (kcal/mol): -1441.133404346
Atomization free energy at 298.15 K (kcal/mol): -1330.630951973