Molecule SMILES: CCCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.046, 0.80287, 0.75905
Dipole moment mu (Debye): 3.365
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1538.151
Zero-point vibrational energy (Hartree): 0.15704
Internal energy at 0 K (Hartree): -423.011018
Internal energy at 298.15 K (Hartree): -423.001942
Enthalpy at 298.15 K (Hartree): -423.000998
Free energy at 298.15 K (Hartree): -423.045555
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1852.234630534
Atomization energy at 298.15 K (kcal/mol): -1863.4262535491
Atomization enthalpy at 298.15 K (kcal/mol): -1874.095161567
Atomization free energy at 298.15 K (kcal/mol): -1724.3959870181