Molecule SMILES: OC1CCC=C(C1)C=O
Rotational constants A, B, C (GHz): 2.62963, 1.19175, 0.8482
Dipole moment mu (Debye): 2.6785
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1328.875
Zero-point vibrational energy (Hartree): 0.159689
Internal energy at 0 K (Hartree): -423.062676
Internal energy at 298.15 K (Hartree): -423.054106
Enthalpy at 298.15 K (Hartree): -423.053162
Free energy at 298.15 K (Hartree): -423.095938
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1884.6504904561
Atomization energy at 298.15 K (kcal/mol): -1896.1596330251
Atomization enthalpy at 298.15 K (kcal/mol): -1906.828541043
Atomization free energy at 298.15 K (kcal/mol): -1756.011772965