Molecule SMILES: CCC1CCOCC1
Rotational constants A, B, C (GHz): 4.09026, 1.28738, 1.05365
Dipole moment mu (Debye): 1.3563
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1185.0079
Zero-point vibrational energy (Hartree): 0.202202
Internal energy at 0 K (Hartree): -350.224505
Internal energy at 298.15 K (Hartree): -350.216242
Enthalpy at 298.15 K (Hartree): -350.215298
Free energy at 298.15 K (Hartree): -350.257062
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -2026.0383083001
Atomization energy at 298.15 K (kcal/mol): -2040.4057543641
Atomization enthalpy at 298.15 K (kcal/mol): -2052.854277906
Atomization free energy at 298.15 K (kcal/mol): -1879.5984154971