Molecule SMILES: OC1C2CC2OC1C=O
Rotational constants A, B, C (GHz): 2.47649, 1.66987, 1.35945
Dipole moment mu (Debye): 2.1958
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 987.0211
Zero-point vibrational energy (Hartree): 0.13535
Internal energy at 0 K (Hartree): -458.945507
Internal energy at 298.15 K (Hartree): -458.937602
Enthalpy at 298.15 K (Hartree): -458.936658
Free energy at 298.15 K (Hartree): -458.978296
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1674.7926555861
Atomization energy at 298.15 K (kcal/mol): -1684.9413586431
Atomization enthalpy at 298.15 K (kcal/mol): -1694.4242746511
Atomization free energy at 298.15 K (kcal/mol): -1558.9720644381