Molecule SMILES: OC1CCCOC1
Rotational constants A, B, C (GHz): 4.50033, 2.32372, 1.67193
Dipole moment mu (Debye): 0.3203
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 756.407
Zero-point vibrational energy (Hartree): 0.150255
Internal energy at 0 K (Hartree): -346.860694
Internal energy at 298.15 K (Hartree): -346.854023
Enthalpy at 298.15 K (Hartree): -346.853079
Free energy at 298.15 K (Hartree): -346.890929
Heat capacity at 298.15 K (cal/mol K): 25.811
Atomization energy at 0 K (kcal/mol): -1565.6010695141
Atomization energy at 298.15 K (kcal/mol): -1576.523491168
Atomization enthalpy at 298.15 K (kcal/mol): -1586.007662194
Atomization free energy at 298.15 K (kcal/mol): -1453.3171190901