Molecule SMILES: OCC1C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 3.58249, 1.13434, 1.01354
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1217.9115
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -422.940196
Internal energy at 298.15 K (Hartree): -422.931917
Enthalpy at 298.15 K (Hartree): -422.930973
Free energy at 298.15 K (Hartree): -422.97302
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1807.7931881361
Atomization energy at 298.15 K (kcal/mol): -1819.484935824
Atomization enthalpy at 298.15 K (kcal/mol): -1830.153843842
Atomization free energy at 298.15 K (kcal/mol): -1678.8796217031