Molecule SMILES: C1CC23OCC2CC13
Rotational constants A, B, C (GHz): 3.69635, 2.28567, 1.72213
Dipole moment mu (Debye): 1.5491
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 804.7179
Zero-point vibrational energy (Hartree): 0.155462
Internal energy at 0 K (Hartree): -347.754024
Internal energy at 298.15 K (Hartree): -347.747554
Enthalpy at 298.15 K (Hartree): -347.74661
Free energy at 298.15 K (Hartree): -347.78445
Heat capacity at 298.15 K (cal/mol K): 26.154
Atomization energy at 0 K (kcal/mol): -1731.4924862991
Atomization energy at 298.15 K (kcal/mol): -1743.430845024
Atomization enthalpy at 298.15 K (kcal/mol): -1753.507384546
Atomization free energy at 298.15 K (kcal/mol): -1610.457295361