Molecule SMILES: COC1(COC1C)C=O
Rotational constants A, B, C (GHz): 1.92522, 1.57032, 1.18864
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1153.8533
Zero-point vibrational energy (Hartree): 0.155651
Internal energy at 0 K (Hartree): -460.138178
Internal energy at 298.15 K (Hartree): -460.128298
Enthalpy at 298.15 K (Hartree): -460.127354
Free energy at 298.15 K (Hartree): -460.173518
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -1795.3528222111
Atomization energy at 298.15 K (kcal/mol): -1806.039300481
Atomization enthalpy at 298.15 K (kcal/mol): -1816.708208499
Atomization free energy at 298.15 K (kcal/mol): -1667.76204475