Molecule SMILES: O=CC1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.36294, 1.7128, 1.33276
Dipole moment mu (Debye): 5.2868
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 982.2513
Zero-point vibrational energy (Hartree): 0.11191
Internal energy at 0 K (Hartree): -457.806225
Internal energy at 298.15 K (Hartree): -457.79845
Enthalpy at 298.15 K (Hartree): -457.797506
Free energy at 298.15 K (Hartree): -457.839062
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1587.734566962
Atomization energy at 298.15 K (kcal/mol): -1596.187740701
Atomization enthalpy at 298.15 K (kcal/mol): -1604.484664699
Atomization free energy at 298.15 K (kcal/mol): -1485.315058018