Molecule SMILES: OCC12CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.72877, 1.61358, 1.25261
Dipole moment mu (Debye): 2.4182
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1029.0786
Zero-point vibrational energy (Hartree): 0.147817
Internal energy at 0 K (Hartree): -438.991755
Internal energy at 298.15 K (Hartree): -438.983722
Enthalpy at 298.15 K (Hartree): -438.982778
Free energy at 298.15 K (Hartree): -439.024271
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1691.5427533231
Atomization energy at 298.15 K (kcal/mol): -1702.4996879721
Atomization enthalpy at 298.15 K (kcal/mol): -1712.575599985
Atomization free energy at 298.15 K (kcal/mol): -1568.813288085