Molecule SMILES: CC1CCCOCOC1
Rotational constants A, B, C (GHz): 2.198, 1.47649, 1.02547
Dipole moment mu (Debye): 2.0352
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1259.7401
Zero-point vibrational energy (Hartree): 0.207582
Internal energy at 0 K (Hartree): -425.42389
Internal energy at 298.15 K (Hartree): -425.414964
Enthalpy at 298.15 K (Hartree): -425.41402
Free energy at 298.15 K (Hartree): -425.457109
Heat capacity at 298.15 K (cal/mol K): 34.898
Atomization energy at 0 K (kcal/mol): -2110.630286554
Atomization energy at 298.15 K (kcal/mol): -2125.4702468951
Atomization enthalpy at 298.15 K (kcal/mol): -2138.511138933
Atomization free energy at 298.15 K (kcal/mol): -1955.2226626321