Molecule SMILES: CCC1C(O)C1(O)CC
Rotational constants A, B, C (GHz): 2.91323, 0.97491, 0.90105
Dipole moment mu (Debye): 2.182
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1468.0606
Zero-point vibrational energy (Hartree): 0.202826
Internal energy at 0 K (Hartree): -425.41611
Internal energy at 298.15 K (Hartree): -425.405154
Enthalpy at 298.15 K (Hartree): -425.40421
Free energy at 298.15 K (Hartree): -425.451946
Heat capacity at 298.15 K (cal/mol K): 40.456
Atomization energy at 0 K (kcal/mol): -2105.7482665341
Atomization energy at 298.15 K (kcal/mol): -2119.314383605
Atomization enthalpy at 298.15 K (kcal/mol): -2132.355275643
Atomization free energy at 298.15 K (kcal/mol): -1951.982833665