Molecule SMILES: COC1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.53557, 1.19249, 0.90912
Dipole moment mu (Debye): 4.1534
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1313.7676
Zero-point vibrational energy (Hartree): 0.157069
Internal energy at 0 K (Hartree): -460.151298
Internal energy at 298.15 K (Hartree): -460.141725
Enthalpy at 298.15 K (Hartree): -460.140781
Free energy at 298.15 K (Hartree): -460.186343
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1803.5857402911
Atomization energy at 298.15 K (kcal/mol): -1814.464863824
Atomization enthalpy at 298.15 K (kcal/mol): -1825.133771842
Atomization free energy at 298.15 K (kcal/mol): -1675.809847675