Molecule SMILES: OC1CC2C(CC=O)C12
Rotational constants A, B, C (GHz): 3.13161, 1.00022, 0.91333
Dipole moment mu (Debye): 4.2373
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1325.3515
Zero-point vibrational energy (Hartree): 0.158089
Internal energy at 0 K (Hartree): -422.997461
Internal energy at 298.15 K (Hartree): -422.988603
Enthalpy at 298.15 K (Hartree): -422.987659
Free energy at 298.15 K (Hartree): -423.032007
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1843.7274910211
Atomization energy at 298.15 K (kcal/mol): -1855.055910998
Atomization enthalpy at 298.15 K (kcal/mol): -1865.724819016
Atomization free energy at 298.15 K (kcal/mol): -1715.8944950861