Molecule SMILES: O=COC1OCCC=C1
Rotational constants A, B, C (GHz): 4.44598, 0.9518, 0.82766
Dipole moment mu (Debye): 5.104
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1355.7679
Zero-point vibrational energy (Hartree): 0.13601
Internal energy at 0 K (Hartree): -458.989524
Internal energy at 298.15 K (Hartree): -458.981347
Enthalpy at 298.15 K (Hartree): -458.980402
Free energy at 298.15 K (Hartree): -459.02315
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1702.4137192391
Atomization energy at 298.15 K (kcal/mol): -1712.391739848
Atomization enthalpy at 298.15 K (kcal/mol): -1721.874028347
Atomization free energy at 298.15 K (kcal/mol): -1587.1183531241