Molecule SMILES: OC12CC1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.34279, 1.52186, 1.42023
Dipole moment mu (Debye): 2.5592
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1015.278
Zero-point vibrational energy (Hartree): 0.133274
Internal energy at 0 K (Hartree): -458.930774
Internal energy at 298.15 K (Hartree): -458.922032
Enthalpy at 298.15 K (Hartree): -458.921088
Free energy at 298.15 K (Hartree): -458.963916
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1665.5475654891
Atomization energy at 298.15 K (kcal/mol): -1675.1710435131
Atomization enthalpy at 298.15 K (kcal/mol): -1684.653959521
Atomization free energy at 298.15 K (kcal/mol): -1549.948485018