Molecule SMILES: CC12CC(=O)CCC1O2
Rotational constants A, B, C (GHz): 2.60143, 1.46618, 1.09882
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1137.4064
Zero-point vibrational energy (Hartree): 0.158687
Internal energy at 0 K (Hartree): -423.048891
Internal energy at 298.15 K (Hartree): -423.040512
Enthalpy at 298.15 K (Hartree): -423.039568
Free energy at 298.15 K (Hartree): -423.082288
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1876.0002788911
Atomization energy at 298.15 K (kcal/mol): -1887.629275679
Atomization enthalpy at 298.15 K (kcal/mol): -1898.298183697
Atomization free energy at 298.15 K (kcal/mol): -1747.446275115