Molecule SMILES: OC12CC1(O)C1CC2O1
Rotational constants A, B, C (GHz): 2.54315, 1.86945, 1.66068
Dipole moment mu (Debye): 2.2849
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 892.5689
Zero-point vibrational energy (Hartree): 0.135855
Internal energy at 0 K (Hartree): -458.896874
Internal energy at 298.15 K (Hartree): -458.889462
Enthalpy at 298.15 K (Hartree): -458.888518
Free energy at 298.15 K (Hartree): -458.928094
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1644.2750103891
Atomization energy at 298.15 K (kcal/mol): -1654.733075383
Atomization enthalpy at 298.15 K (kcal/mol): -1664.215991391
Atomization free energy at 298.15 K (kcal/mol): -1527.46985762