Molecule SMILES: OC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.61943, 3.43351, 2.08548
Dipole moment mu (Debye): 2.4229
Isotropic polarizability alpha (Bohr^3): 46.88
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 597.4201
Zero-point vibrational energy (Hartree): 0.076681
Internal energy at 0 K (Hartree): -380.343633
Internal energy at 298.15 K (Hartree): -380.337397
Enthalpy at 298.15 K (Hartree): -380.336452
Free energy at 298.15 K (Hartree): -380.373905
Heat capacity at 298.15 K (cal/mol K): 21.899
Atomization energy at 0 K (kcal/mol): -1105.4926454441
Atomization energy at 298.15 K (kcal/mol): -1111.35608954
Atomization enthalpy at 298.15 K (kcal/mol): -1117.281657027
Atomization free energy at 298.15 K (kcal/mol): -1033.088774497