Molecule SMILES: CCC1CCOC1OC
Rotational constants A, B, C (GHz): 2.33515, 1.23803, 0.91066
Dipole moment mu (Debye): 0.6026
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1392.0704
Zero-point vibrational energy (Hartree): 0.20571
Internal energy at 0 K (Hartree): -425.438786
Internal energy at 298.15 K (Hartree): -425.428763
Enthalpy at 298.15 K (Hartree): -425.427819
Free energy at 298.15 K (Hartree): -425.474158
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -2119.9776606181
Atomization energy at 298.15 K (kcal/mol): -2134.1292435861
Atomization enthalpy at 298.15 K (kcal/mol): -2147.1701356241
Atomization free energy at 298.15 K (kcal/mol): -1965.921063573