Molecule SMILES: CC12C3OC1C3CC2O
Rotational constants A, B, C (GHz): 2.6364, 1.86687, 1.33736
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 987.9397
Zero-point vibrational energy (Hartree): 0.159393
Internal energy at 0 K (Hartree): -422.970057
Internal energy at 298.15 K (Hartree): -422.962312
Enthalpy at 298.15 K (Hartree): -422.961368
Free energy at 298.15 K (Hartree): -423.001867
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1826.5312343851
Atomization energy at 298.15 K (kcal/mol): -1838.558071879
Atomization enthalpy at 298.15 K (kcal/mol): -1849.226979897
Atomization free energy at 298.15 K (kcal/mol): -1696.981373826