Molecule SMILES: OC12CC1C1OC1C2=O
Rotational constants A, B, C (GHz): 2.66706, 1.95207, 1.32469
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 923.6904
Zero-point vibrational energy (Hartree): 0.112179
Internal energy at 0 K (Hartree): -457.739686
Internal energy at 298.15 K (Hartree): -457.732489
Enthalpy at 298.15 K (Hartree): -457.731545
Free energy at 298.15 K (Hartree): -457.771123
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1545.9807456111
Atomization energy at 298.15 K (kcal/mol): -1554.796619552
Atomization enthalpy at 298.15 K (kcal/mol): -1563.09354355
Atomization free energy at 298.15 K (kcal/mol): -1442.6827240671