Molecule SMILES: OC1CCC2CCOC12
Rotational constants A, B, C (GHz): 2.52166, 1.7385, 1.33388
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1039.7503
Zero-point vibrational energy (Hartree): 0.185897
Internal energy at 0 K (Hartree): -424.243649
Internal energy at 298.15 K (Hartree): -424.23586
Enthalpy at 298.15 K (Hartree): -424.234915
Free energy at 298.15 K (Hartree): -424.275773
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1997.8700567991
Atomization energy at 298.15 K (kcal/mol): -2011.646389385
Atomization enthalpy at 298.15 K (kcal/mol): -2023.500661904
Atomization free energy at 298.15 K (kcal/mol): -1855.146272294