Molecule SMILES: CC(=O)C1(O)CCC=C1
Rotational constants A, B, C (GHz): 2.81254, 1.30665, 1.18232
Dipole moment mu (Debye): 2.9139
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1146.3823
Zero-point vibrational energy (Hartree): 0.157551
Internal energy at 0 K (Hartree): -423.058278
Internal energy at 298.15 K (Hartree): -423.049033
Enthalpy at 298.15 K (Hartree): -423.048088
Free energy at 298.15 K (Hartree): -423.092773
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1881.890705874
Atomization energy at 298.15 K (kcal/mol): -1892.976279868
Atomization enthalpy at 298.15 K (kcal/mol): -1903.644560377
Atomization free energy at 298.15 K (kcal/mol): -1754.02570698