Molecule SMILES: CC1CC2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.87825, 1.43864, 1.16301
Dipole moment mu (Debye): 4.2532
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1109.5503
Zero-point vibrational energy (Hartree): 0.160612
Internal energy at 0 K (Hartree): -423.073418
Internal energy at 298.15 K (Hartree): -423.065559
Enthalpy at 298.15 K (Hartree): -423.064615
Free energy at 298.15 K (Hartree): -423.106069
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1891.3911921341
Atomization energy at 298.15 K (kcal/mol): -1903.3464936021
Atomization enthalpy at 298.15 K (kcal/mol): -1914.0154016201
Atomization free energy at 298.15 K (kcal/mol): -1762.3690666441