Molecule SMILES: COC1CCCOC1
Rotational constants A, B, C (GHz): 4.14662, 1.38671, 1.1214
Dipole moment mu (Debye): 0.5822
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1101.7657
Zero-point vibrational energy (Hartree): 0.178167
Internal energy at 0 K (Hartree): -386.13904
Internal energy at 298.15 K (Hartree): -386.130869
Enthalpy at 298.15 K (Hartree): -386.129925
Free energy at 298.15 K (Hartree): -386.171879
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1836.0750187661
Atomization energy at 298.15 K (kcal/mol): -1848.722462661
Atomization enthalpy at 298.15 K (kcal/mol): -1859.984994193
Atomization free energy at 298.15 K (kcal/mol): -1702.9270216011