Molecule SMILES: COC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.11453, 0.86948, 0.74523
Dipole moment mu (Debye): 3.3662
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1508.8246
Zero-point vibrational energy (Hartree): 0.15837
Internal energy at 0 K (Hartree): -423.042854
Internal energy at 298.15 K (Hartree): -423.03373
Enthalpy at 298.15 K (Hartree): -423.032786
Free energy at 298.15 K (Hartree): -423.07746
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1872.212007058
Atomization energy at 298.15 K (kcal/mol): -1883.3735096411
Atomization enthalpy at 298.15 K (kcal/mol): -1894.042417659
Atomization free energy at 298.15 K (kcal/mol): -1744.4166616631