Molecule SMILES: CC12COC3CC1C3O2
Rotational constants A, B, C (GHz): 2.82013, 1.84728, 1.66799
Dipole moment mu (Debye): 2.2426
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 916.8178
Zero-point vibrational energy (Hartree): 0.160734
Internal energy at 0 K (Hartree): -422.992228
Internal energy at 298.15 K (Hartree): -422.985236
Enthalpy at 298.15 K (Hartree): -422.984292
Free energy at 298.15 K (Hartree): -423.023067
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1840.4437364241
Atomization energy at 298.15 K (kcal/mol): -1852.943088195
Atomization enthalpy at 298.15 K (kcal/mol): -1863.611996213
Atomization free energy at 298.15 K (kcal/mol): -1710.2845646261