Molecule SMILES: CC1OC11CC2CC12O
Rotational constants A, B, C (GHz): 2.94274, 1.33171, 1.14367
Dipole moment mu (Debye): 2.6698
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1148.9724
Zero-point vibrational energy (Hartree): 0.157133
Internal energy at 0 K (Hartree): -422.973658
Internal energy at 298.15 K (Hartree): -422.964867
Enthalpy at 298.15 K (Hartree): -422.963923
Free energy at 298.15 K (Hartree): -423.006779
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1828.7908942941
Atomization energy at 298.15 K (kcal/mol): -1840.1613573741
Atomization enthalpy at 298.15 K (kcal/mol): -1850.830265392
Atomization free energy at 298.15 K (kcal/mol): -1700.063698034