Molecule SMILES: COC1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 3.00753, 1.33896, 1.03194
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1155.5756
Zero-point vibrational energy (Hartree): 0.133921
Internal energy at 0 K (Hartree): -458.932161
Internal energy at 298.15 K (Hartree): -458.92331
Enthalpy at 298.15 K (Hartree): -458.922365
Free energy at 298.15 K (Hartree): -458.966023
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1666.4179204721
Atomization energy at 298.15 K (kcal/mol): -1675.9730000151
Atomization enthalpy at 298.15 K (kcal/mol): -1685.4552885141
Atomization free energy at 298.15 K (kcal/mol): -1551.270646481