Molecule SMILES: OC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 3.60578, 1.86336, 1.40342
Dipole moment mu (Debye): 3.2386
Isotropic polarizability alpha (Bohr^3): 58.2
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 864.7367
Zero-point vibrational energy (Hartree): 0.105874
Internal energy at 0 K (Hartree): -419.673137
Internal energy at 298.15 K (Hartree): -419.66576
Enthalpy at 298.15 K (Hartree): -419.664816
Free energy at 298.15 K (Hartree): -419.704859
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1408.068700118
Atomization energy at 298.15 K (kcal/mol): -1415.882442186
Atomization enthalpy at 298.15 K (kcal/mol): -1423.586997688
Atomization free energy at 298.15 K (kcal/mol): -1314.076637044