Molecule SMILES: CC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.58949, 2.18245, 1.76753
Dipole moment mu (Debye): 1.2981
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 809.0764
Zero-point vibrational energy (Hartree): 0.154975
Internal energy at 0 K (Hartree): -384.928284
Internal energy at 298.15 K (Hartree): -384.921369
Enthalpy at 298.15 K (Hartree): -384.920425
Free energy at 298.15 K (Hartree): -384.958864
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1704.1663518761
Atomization energy at 298.15 K (kcal/mol): -1715.8248415871
Atomization enthalpy at 298.15 K (kcal/mol): -1725.901381109
Atomization free energy at 298.15 K (kcal/mol): -1582.9717736521