Molecule SMILES: C1OCC11OCC2NC12
Rotational constants A, B, C (GHz): 3.49351, 1.39751, 1.24666
Dipole moment mu (Debye): 3.4743
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1041.3298
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -439.03354
Internal energy at 298.15 K (Hartree): -439.026163
Enthalpy at 298.15 K (Hartree): -439.025219
Free energy at 298.15 K (Hartree): -439.065699
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1717.7632168881
Atomization energy at 298.15 K (kcal/mol): -1729.131797441
Atomization enthalpy at 298.15 K (kcal/mol): -1739.207709454
Atomization free energy at 298.15 K (kcal/mol): -1594.809730937