Molecule SMILES: CCC1(O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.33819, 1.52823, 1.2957
Dipole moment mu (Debye): 2.925
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1088.6471
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -423.066711
Internal energy at 298.15 K (Hartree): -423.057858
Enthalpy at 298.15 K (Hartree): -423.056914
Free energy at 298.15 K (Hartree): -423.100061
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1887.1824892711
Atomization energy at 298.15 K (kcal/mol): -1898.514046793
Atomization enthalpy at 298.15 K (kcal/mol): -1909.182954811
Atomization free energy at 298.15 K (kcal/mol): -1758.598992572