Molecule SMILES: C(C1COC1)C1CCO1
Rotational constants A, B, C (GHz): 4.34521, 0.86308, 0.77174
Dipole moment mu (Debye): 3.3884
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1505.7812
Zero-point vibrational energy (Hartree): 0.182964
Internal energy at 0 K (Hartree): -424.1822
Internal energy at 298.15 K (Hartree): -424.173228
Enthalpy at 298.15 K (Hartree): -424.172284
Free energy at 298.15 K (Hartree): -424.217623
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1959.3102562581
Atomization energy at 298.15 K (kcal/mol): -1972.344245697
Atomization enthalpy at 298.15 K (kcal/mol): -1984.199145725
Atomization free energy at 298.15 K (kcal/mol): -1818.656623944