Molecule SMILES: CC1OCC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.69671, 1.37327, 0.95668
Dipole moment mu (Debye): 4.0042
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1235.2542
Zero-point vibrational energy (Hartree): 0.15837
Internal energy at 0 K (Hartree): -423.062188
Internal energy at 298.15 K (Hartree): -423.053336
Enthalpy at 298.15 K (Hartree): -423.052392
Free energy at 298.15 K (Hartree): -423.095668
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1884.344266064
Atomization energy at 298.15 K (kcal/mol): -1895.6764510951
Atomization enthalpy at 298.15 K (kcal/mol): -1906.345359113
Atomization free energy at 298.15 K (kcal/mol): -1755.842345535