Molecule SMILES: CC12COC3CC1C2C3
Rotational constants A, B, C (GHz): 2.74081, 1.77587, 1.52603
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 985.7778
Zero-point vibrational energy (Hartree): 0.185539
Internal energy at 0 K (Hartree): -387.106301
Internal energy at 298.15 K (Hartree): -387.09887
Enthalpy at 298.15 K (Hartree): -387.097925
Free energy at 298.15 K (Hartree): -387.137679
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -2048.35880343
Atomization energy at 298.15 K (kcal/mol): -2062.360411747
Atomization enthalpy at 298.15 K (kcal/mol): -2074.214684266
Atomization free energy at 298.15 K (kcal/mol): -1905.422920883