Molecule SMILES: CC(=O)OC12CC1CC2
Rotational constants A, B, C (GHz): 3.918, 1.04777, 1.00907
Dipole moment mu (Debye): 1.8316
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1274.4909
Zero-point vibrational energy (Hartree): 0.157753
Internal energy at 0 K (Hartree): -423.034384
Internal energy at 298.15 K (Hartree): -423.025423
Enthalpy at 298.15 K (Hartree): -423.024478
Free energy at 298.15 K (Hartree): -423.069145
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1866.897005828
Atomization energy at 298.15 K (kcal/mol): -1878.160792378
Atomization enthalpy at 298.15 K (kcal/mol): -1888.829072887
Atomization free energy at 298.15 K (kcal/mol): -1739.198924328