Molecule SMILES: COC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.33163, 1.96163, 1.40131
Dipole moment mu (Debye): 2.6129
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 869.3372
Zero-point vibrational energy (Hartree): 0.104977
Internal energy at 0 K (Hartree): -419.622903
Internal energy at 298.15 K (Hartree): -419.615426
Enthalpy at 298.15 K (Hartree): -419.614482
Free energy at 298.15 K (Hartree): -419.655171
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1376.5464130121
Atomization energy at 298.15 K (kcal/mol): -1384.29740418
Atomization enthalpy at 298.15 K (kcal/mol): -1392.001959682
Atomization free energy at 298.15 K (kcal/mol): -1282.8969698521