Molecule SMILES: C1C2C3CCCOC1C23
Rotational constants A, B, C (GHz): 2.47522, 1.92919, 1.38139
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1006.7426
Zero-point vibrational energy (Hartree): 0.186425
Internal energy at 0 K (Hartree): -387.064371
Internal energy at 298.15 K (Hartree): -387.057316
Enthalpy at 298.15 K (Hartree): -387.056372
Free energy at 298.15 K (Hartree): -387.095363
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -2022.0473510601
Atomization energy at 298.15 K (kcal/mol): -2036.2849027611
Atomization enthalpy at 298.15 K (kcal/mol): -2048.139802789
Atomization free energy at 298.15 K (kcal/mol): -1878.8692500391