Molecule SMILES: OCC12CC3N1C2C3=O
Rotational constants A, B, C (GHz): 3.86249, 1.26856, 1.11084
Dipole moment mu (Debye): 3.0276
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1080.6735
Zero-point vibrational energy (Hartree): 0.124751
Internal energy at 0 K (Hartree): -437.837375
Internal energy at 298.15 K (Hartree): -437.829927
Enthalpy at 298.15 K (Hartree): -437.828983
Free energy at 298.15 K (Hartree): -437.869403
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1595.0105338171
Atomization energy at 298.15 K (kcal/mol): -1604.557455743
Atomization enthalpy at 298.15 K (kcal/mol): -1613.447375746
Atomization free energy at 298.15 K (kcal/mol): -1485.345805959