Molecule SMILES: OC12CCC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.75278, 1.44827, 1.16491
Dipole moment mu (Debye): 1.9537
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1076.2165
Zero-point vibrational energy (Hartree): 0.134123
Internal energy at 0 K (Hartree): -458.93779
Internal energy at 298.15 K (Hartree): -458.929316
Enthalpy at 298.15 K (Hartree): -458.928372
Free energy at 298.15 K (Hartree): -458.970498
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1669.9501686331
Atomization energy at 298.15 K (kcal/mol): -1679.741819069
Atomization enthalpy at 298.15 K (kcal/mol): -1689.2247350771
Atomization free energy at 298.15 K (kcal/mol): -1554.0787492561