Molecule SMILES: O=CC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.0797, 1.79422, 1.09052
Dipole moment mu (Debye): 2.9673
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1076.1862
Zero-point vibrational energy (Hartree): 0.110649
Internal energy at 0 K (Hartree): -457.774338
Internal energy at 298.15 K (Hartree): -457.766302
Enthalpy at 298.15 K (Hartree): -457.765358
Free energy at 298.15 K (Hartree): -457.807587
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1567.7251874791
Atomization energy at 298.15 K (kcal/mol): -1576.014581369
Atomization enthalpy at 298.15 K (kcal/mol): -1584.311505367
Atomization free energy at 298.15 K (kcal/mol): -1465.5642122431