Molecule SMILES: CC12CCC(=O)CC1O2
Rotational constants A, B, C (GHz): 3.32745, 1.27811, 1.08485
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1155.1687
Zero-point vibrational energy (Hartree): 0.159032
Internal energy at 0 K (Hartree): -423.055282
Internal energy at 298.15 K (Hartree): -423.046967
Enthalpy at 298.15 K (Hartree): -423.046023
Free energy at 298.15 K (Hartree): -423.088321
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1880.01068891
Atomization energy at 298.15 K (kcal/mol): -1891.6798462741
Atomization enthalpy at 298.15 K (kcal/mol): -1902.348754292
Atomization free energy at 298.15 K (kcal/mol): -1751.2320369121