Molecule SMILES: OC1C(=O)CC11COC1
Rotational constants A, B, C (GHz): 3.0762, 1.27555, 1.09357
Dipole moment mu (Debye): 1.7014
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1118.0713
Zero-point vibrational energy (Hartree): 0.134196
Internal energy at 0 K (Hartree): -458.934186
Internal energy at 298.15 K (Hartree): -458.925649
Enthalpy at 298.15 K (Hartree): -458.924705
Free energy at 298.15 K (Hartree): -458.967886
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1667.6886261971
Atomization energy at 298.15 K (kcal/mol): -1677.440743566
Atomization enthalpy at 298.15 K (kcal/mol): -1686.923659574
Atomization free energy at 298.15 K (kcal/mol): -1552.4396957481