Molecule SMILES: COC1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 4.16579, 0.85419, 0.82151
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1446.0088
Zero-point vibrational energy (Hartree): 0.156439
Internal energy at 0 K (Hartree): -460.151191
Internal energy at 298.15 K (Hartree): -460.141778
Enthalpy at 298.15 K (Hartree): -460.140834
Free energy at 298.15 K (Hartree): -460.185713
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1803.5185968281
Atomization energy at 298.15 K (kcal/mol): -1814.498121801
Atomization enthalpy at 298.15 K (kcal/mol): -1825.167029819
Atomization free energy at 298.15 K (kcal/mol): -1675.414517005