Molecule SMILES: OC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.08044, 2.28132, 1.80991
Dipole moment mu (Debye): 3.736
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 756.1214
Zero-point vibrational energy (Hartree): 0.107337
Internal energy at 0 K (Hartree): -419.653378
Internal energy at 298.15 K (Hartree): -419.646771
Enthalpy at 298.15 K (Hartree): -419.645827
Free energy at 298.15 K (Hartree): -419.684133
Heat capacity at 298.15 K (cal/mol K): 25.184
Atomization energy at 0 K (kcal/mol): -1395.669749787
Atomization energy at 298.15 K (kcal/mol): -1403.9666737851
Atomization enthalpy at 298.15 K (kcal/mol): -1411.671229287
Atomization free energy at 298.15 K (kcal/mol): -1301.07088551