Molecule SMILES: CC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 3.47117, 1.83595, 1.38102
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 910.7197
Zero-point vibrational energy (Hartree): 0.12965
Internal energy at 0 K (Hartree): -383.755219
Internal energy at 298.15 K (Hartree): -383.747683
Enthalpy at 298.15 K (Hartree): -383.746738
Free energy at 298.15 K (Hartree): -383.786993
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1595.9091267051
Atomization energy at 298.15 K (kcal/mol): -1605.400827839
Atomization enthalpy at 298.15 K (kcal/mol): -1614.290747842
Atomization free energy at 298.15 K (kcal/mol): -1488.834755999