Molecule SMILES: OC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.3158, 1.69645, 1.48606
Dipole moment mu (Debye): 0.5565
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 866.8255
Zero-point vibrational energy (Hartree): 0.12933
Internal energy at 0 K (Hartree): -383.628618
Internal energy at 298.15 K (Hartree): -383.621465
Enthalpy at 298.15 K (Hartree): -383.62052
Free energy at 298.15 K (Hartree): -383.659912
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1516.4658597961
Atomization energy at 298.15 K (kcal/mol): -1526.1978968771
Atomization enthalpy at 298.15 K (kcal/mol): -1535.08781688
Atomization free energy at 298.15 K (kcal/mol): -1409.09028477