Molecule SMILES: C1C2CCOCCN12
Rotational constants A, B, C (GHz): 3.33566, 2.0934, 1.44856
Dipole moment mu (Debye): 1.0065
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 892.1025
Zero-point vibrational energy (Hartree): 0.168109
Internal energy at 0 K (Hartree): -365.032091
Internal energy at 298.15 K (Hartree): -365.025183
Enthalpy at 298.15 K (Hartree): -365.024239
Free energy at 298.15 K (Hartree): -365.062825
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1757.035240144
Atomization energy at 298.15 K (kcal/mol): -1769.5866751621
Atomization enthalpy at 298.15 K (kcal/mol): -1780.256210689
Atomization free energy at 298.15 K (kcal/mol): -1629.199734173