Molecule SMILES: C(OC1CC1)C1CO1
Rotational constants A, B, C (GHz): 4.6304, 1.28055, 1.08327
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1107.8647
Zero-point vibrational energy (Hartree): 0.152444
Internal energy at 0 K (Hartree): -384.883332
Internal energy at 298.15 K (Hartree): -384.875161
Enthalpy at 298.15 K (Hartree): -384.874217
Free energy at 298.15 K (Hartree): -384.917038
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1675.9585673081
Atomization energy at 298.15 K (kcal/mol): -1686.828905715
Atomization enthalpy at 298.15 K (kcal/mol): -1696.905445237
Atomization free energy at 298.15 K (kcal/mol): -1556.725582218