Molecule SMILES: CC1OC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.48269, 1.44586, 1.39431
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1026.2894
Zero-point vibrational energy (Hartree): 0.15903
Internal energy at 0 K (Hartree): -422.977755
Internal energy at 298.15 K (Hartree): -422.970065
Enthalpy at 298.15 K (Hartree): -422.969121
Free energy at 298.15 K (Hartree): -423.009601
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1831.3617986671
Atomization energy at 298.15 K (kcal/mol): -1843.423149156
Atomization enthalpy at 298.15 K (kcal/mol): -1854.092057174
Atomization free energy at 298.15 K (kcal/mol): -1701.8345284321