Molecule SMILES: CC12OC3CCC1C23O
Rotational constants A, B, C (GHz): 2.37084, 1.76505, 1.48385
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1000.853
Zero-point vibrational energy (Hartree): 0.159327
Internal energy at 0 K (Hartree): -422.998218
Internal energy at 298.15 K (Hartree): -422.990164
Enthalpy at 298.15 K (Hartree): -422.98922
Free energy at 298.15 K (Hartree): -423.030235
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1844.2025153341
Atomization energy at 298.15 K (kcal/mol): -1856.0354525471
Atomization enthalpy at 298.15 K (kcal/mol): -1866.704360565
Atomization free energy at 298.15 K (kcal/mol): -1714.782549138