Molecule SMILES: CCC1CCOCOC1
Rotational constants A, B, C (GHz): 2.84935, 1.09478, 0.86927
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1414.9463
Zero-point vibrational energy (Hartree): 0.207088
Internal energy at 0 K (Hartree): -425.428122
Internal energy at 298.15 K (Hartree): -425.418728
Enthalpy at 298.15 K (Hartree): -425.417784
Free energy at 298.15 K (Hartree): -425.462859
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -2113.285904642
Atomization energy at 298.15 K (kcal/mol): -2127.8321907711
Atomization enthalpy at 298.15 K (kcal/mol): -2140.873082809
Atomization free energy at 298.15 K (kcal/mol): -1958.830839382