Molecule SMILES: OC1C=CCC2(O)CC12
Rotational constants A, B, C (GHz): 2.65644, 1.52179, 1.12104
Dipole moment mu (Debye): 1.7345
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1108.3216
Zero-point vibrational energy (Hartree): 0.159383
Internal energy at 0 K (Hartree): -423.018243
Internal energy at 298.15 K (Hartree): -423.00986
Enthalpy at 298.15 K (Hartree): -423.008916
Free energy at 298.15 K (Hartree): -423.050747
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1856.7683830591
Atomization energy at 298.15 K (kcal/mol): -1868.394869811
Atomization enthalpy at 298.15 K (kcal/mol): -1879.063777829
Atomization free energy at 298.15 K (kcal/mol): -1727.6540137461