Molecule SMILES: C1C=CCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.26017, 1.70281, 1.11972
Dipole moment mu (Debye): 2.6647
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1113.0211
Zero-point vibrational energy (Hartree): 0.160524
Internal energy at 0 K (Hartree): -385.909877
Internal energy at 298.15 K (Hartree): -385.901774
Enthalpy at 298.15 K (Hartree): -385.900829
Free energy at 298.15 K (Hartree): -385.942557
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1925.443595528
Atomization energy at 298.15 K (kcal/mol): -1937.2464123091
Atomization enthalpy at 298.15 K (kcal/mol): -1947.914692818
Atomization free energy at 298.15 K (kcal/mol): -1796.695691471