Molecule SMILES: OCC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 3.89791, 1.23261, 1.11623
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1108.1674
Zero-point vibrational energy (Hartree): 0.149348
Internal energy at 0 K (Hartree): -439.042828
Internal energy at 298.15 K (Hartree): -439.035249
Enthalpy at 298.15 K (Hartree): -439.034305
Free energy at 298.15 K (Hartree): -439.075111
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1723.5915204801
Atomization energy at 298.15 K (kcal/mol): -1734.833344215
Atomization enthalpy at 298.15 K (kcal/mol): -1744.909256228
Atomization free energy at 298.15 K (kcal/mol): -1600.7158456451