Molecule SMILES: C(OC1CC1)C1CCO1
Rotational constants A, B, C (GHz): 5.74592, 0.68735, 0.64843
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1765.249
Zero-point vibrational energy (Hartree): 0.18173
Internal energy at 0 K (Hartree): -424.176467
Internal energy at 298.15 K (Hartree): -424.167173
Enthalpy at 298.15 K (Hartree): -424.166229
Free energy at 298.15 K (Hartree): -424.212346
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1955.7127471611
Atomization energy at 298.15 K (kcal/mol): -1968.544678702
Atomization enthalpy at 298.15 K (kcal/mol): -1980.39957873
Atomization free energy at 298.15 K (kcal/mol): -1815.3452589511