Molecule SMILES: C1CC11COC2CN1C2
Rotational constants A, B, C (GHz): 3.06227, 1.62743, 1.42141
Dipole moment mu (Debye): 0.2925
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 996.1436
Zero-point vibrational energy (Hartree): 0.173208
Internal energy at 0 K (Hartree): -403.090428
Internal energy at 298.15 K (Hartree): -403.083247
Enthalpy at 298.15 K (Hartree): -403.082303
Free energy at 298.15 K (Hartree): -403.121661
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1889.794181729
Atomization energy at 298.15 K (kcal/mol): -1903.063487043
Atomization enthalpy at 298.15 K (kcal/mol): -1914.325391066
Atomization free energy at 298.15 K (kcal/mol): -1753.144684344