Molecule SMILES: C1C2CCC3OCC1C23
Rotational constants A, B, C (GHz): 2.59101, 2.01511, 1.45199
Dipole moment mu (Debye): 1.5675
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 969.6245
Zero-point vibrational energy (Hartree): 0.187162
Internal energy at 0 K (Hartree): -387.101568
Internal energy at 298.15 K (Hartree): -387.0948
Enthalpy at 298.15 K (Hartree): -387.093856
Free energy at 298.15 K (Hartree): -387.132581
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -2045.388803333
Atomization energy at 298.15 K (kcal/mol): -2059.8064501171
Atomization enthalpy at 298.15 K (kcal/mol): -2071.661350145
Atomization free energy at 298.15 K (kcal/mol): -1902.2238800011