Molecule SMILES: CC1(CO1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.10886, 1.40893, 1.24973
Dipole moment mu (Debye): 2.6715
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1077.7988
Zero-point vibrational energy (Hartree): 0.157716
Internal energy at 0 K (Hartree): -422.937795
Internal energy at 298.15 K (Hartree): -422.929577
Enthalpy at 298.15 K (Hartree): -422.928633
Free energy at 298.15 K (Hartree): -422.970848
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1806.2865390271
Atomization energy at 298.15 K (kcal/mol): -1818.016564764
Atomization enthalpy at 298.15 K (kcal/mol): -1828.685472782
Atomization free energy at 298.15 K (kcal/mol): -1677.516672155