Molecule SMILES: CC(=O)OC1C2CCC12
Rotational constants A, B, C (GHz): 3.5919, 1.0602, 0.97499
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1289.4487
Zero-point vibrational energy (Hartree): 0.158374
Internal energy at 0 K (Hartree): -423.032761
Internal energy at 298.15 K (Hartree): -423.023871
Enthalpy at 298.15 K (Hartree): -423.022927
Free energy at 298.15 K (Hartree): -423.068054
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1865.8785587211
Atomization energy at 298.15 K (kcal/mol): -1877.18689841
Atomization enthalpy at 298.15 K (kcal/mol): -1887.855806428
Atomization free energy at 298.15 K (kcal/mol): -1738.514312009