Molecule SMILES: OC1(COC11CC1)C=O
Rotational constants A, B, C (GHz): 2.51851, 1.43197, 1.28674
Dipole moment mu (Debye): 0.6606
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1058.8
Zero-point vibrational energy (Hartree): 0.133642
Internal energy at 0 K (Hartree): -458.931597
Internal energy at 298.15 K (Hartree): -458.923154
Enthalpy at 298.15 K (Hartree): -458.92221
Free energy at 298.15 K (Hartree): -458.964769
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1666.0640053961
Atomization energy at 298.15 K (kcal/mol): -1675.8751086111
Atomization enthalpy at 298.15 K (kcal/mol): -1685.358024619
Atomization free energy at 298.15 K (kcal/mol): -1550.483750195