Molecule SMILES: CC12OCC1CC21CO1
Rotational constants A, B, C (GHz): 2.6242, 1.61631, 1.38161
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1024.0454
Zero-point vibrational energy (Hartree): 0.15807
Internal energy at 0 K (Hartree): -422.974855
Internal energy at 298.15 K (Hartree): -422.9666
Enthalpy at 298.15 K (Hartree): -422.965656
Free energy at 298.15 K (Hartree): -423.007654
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1829.5420225671
Atomization energy at 298.15 K (kcal/mol): -1841.2488304711
Atomization enthalpy at 298.15 K (kcal/mol): -1851.917738489
Atomization free energy at 298.15 K (kcal/mol): -1700.6127684091