Molecule SMILES: OC12CCC1(O)C2C=O
Rotational constants A, B, C (GHz): 2.4154, 1.33606, 1.18608
Dipole moment mu (Debye): 2.8987
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1118.5344
Zero-point vibrational energy (Hartree): 0.133438
Internal energy at 0 K (Hartree): -458.931441
Internal energy at 298.15 K (Hartree): -458.922579
Enthalpy at 298.15 K (Hartree): -458.921635
Free energy at 298.15 K (Hartree): -458.964786
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1665.9661139921
Atomization energy at 298.15 K (kcal/mol): -1675.5142909361
Atomization enthalpy at 298.15 K (kcal/mol): -1684.997206944
Atomization free energy at 298.15 K (kcal/mol): -1550.4944178481