Molecule SMILES: OC1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.9957, 2.35709, 1.65524
Dipole moment mu (Debye): 2.5382
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 778.4909
Zero-point vibrational energy (Hartree): 0.106391
Internal energy at 0 K (Hartree): -419.637499
Internal energy at 298.15 K (Hartree): -419.630345
Enthalpy at 298.15 K (Hartree): -419.629401
Free energy at 298.15 K (Hartree): -419.669262
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1385.7055343761
Atomization energy at 298.15 K (kcal/mol): -1393.659210951
Atomization enthalpy at 298.15 K (kcal/mol): -1401.363766453
Atomization free energy at 298.15 K (kcal/mol): -1291.7391991711