Molecule SMILES: CCC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.88384, 1.27944, 1.03688
Dipole moment mu (Debye): 3.9425
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1201.3574
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -423.007993
Internal energy at 298.15 K (Hartree): -422.999318
Enthalpy at 298.15 K (Hartree): -422.998373
Free energy at 298.15 K (Hartree): -423.041645
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1850.3364158091
Atomization energy at 298.15 K (kcal/mol): -1861.7796699331
Atomization enthalpy at 298.15 K (kcal/mol): -1872.4479504421
Atomization free energy at 298.15 K (kcal/mol): -1721.942426828