Molecule SMILES: O=C1CCC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.67705, 1.67298, 1.31079
Dipole moment mu (Debye): 3.8302
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1017.2413
Zero-point vibrational energy (Hartree): 0.161512
Internal energy at 0 K (Hartree): -423.043375
Internal energy at 298.15 K (Hartree): -423.036001
Enthalpy at 298.15 K (Hartree): -423.035056
Free energy at 298.15 K (Hartree): -423.075158
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1872.5389392471
Atomization energy at 298.15 K (kcal/mol): -1884.7985825801
Atomization enthalpy at 298.15 K (kcal/mol): -1895.466863089
Atomization free energy at 298.15 K (kcal/mol): -1742.9721359451