Molecule SMILES: CC1(C=CCCC1=O)C
Rotational constants A, B, C (GHz): 2.19697, 1.64458, 1.24438
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1126.0458
Zero-point vibrational energy (Hartree): 0.182184
Internal energy at 0 K (Hartree): -387.13479
Internal energy at 298.15 K (Hartree): -387.12564
Enthalpy at 298.15 K (Hartree): -387.124695
Free energy at 298.15 K (Hartree): -387.168441
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -2066.2359073311
Atomization energy at 298.15 K (kcal/mol): -2079.1588276771
Atomization enthalpy at 298.15 K (kcal/mol): -2091.013100196
Atomization free energy at 298.15 K (kcal/mol): -1924.726352741