Molecule SMILES: C1C2N3CC22OCCC132
Rotational constants A, B, C (GHz): 3.0128, 1.91304, 1.72744
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 874.2425
Zero-point vibrational energy (Hartree): 0.14944
Internal energy at 0 K (Hartree): -401.826795
Internal energy at 298.15 K (Hartree): -401.820204
Enthalpy at 298.15 K (Hartree): -401.81926
Free energy at 298.15 K (Hartree): -401.857498
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1724.704721446
Atomization energy at 298.15 K (kcal/mol): -1736.567151582
Atomization enthalpy at 298.15 K (kcal/mol): -1746.643063595
Atomization free energy at 298.15 K (kcal/mol): -1601.093606063