Molecule SMILES: OCC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.6676, 1.53575, 1.12459
Dipole moment mu (Debye): 3.7446
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1110.8939
Zero-point vibrational energy (Hartree): 0.16046
Internal energy at 0 K (Hartree): -423.04968
Internal energy at 298.15 K (Hartree): -423.041512
Enthalpy at 298.15 K (Hartree): -423.040567
Free energy at 298.15 K (Hartree): -423.082354
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1876.4953834921
Atomization energy at 298.15 K (kcal/mol): -1888.256784679
Atomization enthalpy at 298.15 K (kcal/mol): -1898.925065188
Atomization free energy at 298.15 K (kcal/mol): -1747.4876907091