Molecule SMILES: O=CCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.57594, 0.91621, 0.88534
Dipole moment mu (Debye): 3.0658
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1338.2502
Zero-point vibrational energy (Hartree): 0.159767
Internal energy at 0 K (Hartree): -423.013007
Internal energy at 298.15 K (Hartree): -423.005064
Enthalpy at 298.15 K (Hartree): -423.00412
Free energy at 298.15 K (Hartree): -423.046434
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1853.4827459351
Atomization energy at 298.15 K (kcal/mol): -1865.3853366471
Atomization enthalpy at 298.15 K (kcal/mol): -1876.054244665
Atomization free energy at 298.15 K (kcal/mol): -1724.9475674291