Molecule SMILES: CCC1=CC2OC1C2O
Rotational constants A, B, C (GHz): 3.68388, 1.07448, 1.02587
Dipole moment mu (Debye): 1.6888
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1255.7186
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -422.983974
Internal energy at 298.15 K (Hartree): -422.975758
Enthalpy at 298.15 K (Hartree): -422.974813
Free energy at 298.15 K (Hartree): -423.017027
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1835.2642771381
Atomization energy at 298.15 K (kcal/mol): -1846.995557893
Atomization enthalpy at 298.15 K (kcal/mol): -1857.663838402
Atomization free energy at 298.15 K (kcal/mol): -1706.494410266