Molecule SMILES: OC1(CC2CC1O2)C=O
Rotational constants A, B, C (GHz): 3.36534, 1.38542, 1.26848
Dipole moment mu (Debye): 3.162
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1019.0884
Zero-point vibrational energy (Hartree): 0.135911
Internal energy at 0 K (Hartree): -458.944016
Internal energy at 298.15 K (Hartree): -458.936589
Enthalpy at 298.15 K (Hartree): -458.935645
Free energy at 298.15 K (Hartree): -458.975776
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1673.8570396671
Atomization energy at 298.15 K (kcal/mol): -1684.3056920261
Atomization enthalpy at 298.15 K (kcal/mol): -1693.788608034
Atomization free energy at 298.15 K (kcal/mol): -1557.3907417581