Molecule SMILES: O=C1CCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.62438, 1.31979, 1.01491
Dipole moment mu (Debye): 2.1402
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1127.7829
Zero-point vibrational energy (Hartree): 0.137361
Internal energy at 0 K (Hartree): -421.834263
Internal energy at 298.15 K (Hartree): -421.826981
Enthalpy at 298.15 K (Hartree): -421.826037
Free energy at 298.15 K (Hartree): -421.866098
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1741.6618971531
Atomization energy at 298.15 K (kcal/mol): -1752.2021658261
Atomization enthalpy at 298.15 K (kcal/mol): -1761.685081834
Atomization free energy at 298.15 K (kcal/mol): -1625.498686091