Molecule SMILES: OCC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.59422, 1.078, 1.04802
Dipole moment mu (Debye): 3.6172
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1211.6927
Zero-point vibrational energy (Hartree): 0.160439
Internal energy at 0 K (Hartree): -423.024802
Internal energy at 298.15 K (Hartree): -423.016769
Enthalpy at 298.15 K (Hartree): -423.015825
Free energy at 298.15 K (Hartree): -423.057622
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1860.8842145901
Atomization energy at 298.15 K (kcal/mol): -1872.7303294921
Atomization enthalpy at 298.15 K (kcal/mol): -1883.39923751
Atomization free energy at 298.15 K (kcal/mol): -1731.968138121