Molecule SMILES: C1COC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.40297, 1.98724, 1.35616
Dipole moment mu (Debye): 4.2366
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 890.9656
Zero-point vibrational energy (Hartree): 0.131566
Internal energy at 0 K (Hartree): -383.770708
Internal energy at 298.15 K (Hartree): -383.763439
Enthalpy at 298.15 K (Hartree): -383.762495
Free energy at 298.15 K (Hartree): -383.802885
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1605.6286136061
Atomization energy at 298.15 K (kcal/mol): -1615.2878596431
Atomization enthalpy at 298.15 K (kcal/mol): -1624.178407155
Atomization free energy at 298.15 K (kcal/mol): -1498.807129027