Molecule SMILES: OC1C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.8908, 2.4403, 1.64477
Dipole moment mu (Debye): 3.0998
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 778.7631
Zero-point vibrational energy (Hartree): 0.107007
Internal energy at 0 K (Hartree): -419.644029
Internal energy at 298.15 K (Hartree): -419.637259
Enthalpy at 298.15 K (Hartree): -419.636315
Free energy at 298.15 K (Hartree): -419.675237
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1389.8031681461
Atomization energy at 298.15 K (kcal/mol): -1397.997808177
Atomization enthalpy at 298.15 K (kcal/mol): -1405.7023636791
Atomization free energy at 298.15 K (kcal/mol): -1295.488565446