Molecule SMILES: C1CC=C(C1)CCC=O
Rotational constants A, B, C (GHz): 5.05997, 0.6615, 0.61639
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1812.7346
Zero-point vibrational energy (Hartree): 0.182142
Internal energy at 0 K (Hartree): -387.120627
Internal energy at 298.15 K (Hartree): -387.111155
Enthalpy at 298.15 K (Hartree): -387.110211
Free energy at 298.15 K (Hartree): -387.15664
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -2057.3484973641
Atomization energy at 298.15 K (kcal/mol): -2070.0693598121
Atomization enthalpy at 298.15 K (kcal/mol): -2081.92425984
Atomization free energy at 298.15 K (kcal/mol): -1917.321119032