Molecule SMILES: CC12OCCC1CC2=O
Rotational constants A, B, C (GHz): 2.29569, 1.67578, 1.45693
Dipole moment mu (Debye): 3.3393
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1020.94
Zero-point vibrational energy (Hartree): 0.158886
Internal energy at 0 K (Hartree): -423.046261
Internal energy at 298.15 K (Hartree): -423.037938
Enthalpy at 298.15 K (Hartree): -423.036994
Free energy at 298.15 K (Hartree): -423.07942
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1874.3499302211
Atomization energy at 298.15 K (kcal/mol): -1886.0140675131
Atomization enthalpy at 298.15 K (kcal/mol): -1896.682975531
Atomization free energy at 298.15 K (kcal/mol): -1745.6465793031