Molecule SMILES: CC1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.2385, 1.98007, 1.33204
Dipole moment mu (Debye): 4.2083
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 917.6335
Zero-point vibrational energy (Hartree): 0.130601
Internal energy at 0 K (Hartree): -383.789235
Internal energy at 298.15 K (Hartree): -383.781686
Enthalpy at 298.15 K (Hartree): -383.780742
Free energy at 298.15 K (Hartree): -383.822283
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1617.2544728491
Atomization energy at 298.15 K (kcal/mol): -1626.738016366
Atomization enthalpy at 298.15 K (kcal/mol): -1635.628563878
Atomization free energy at 298.15 K (kcal/mol): -1510.979548609