Molecule SMILES: OCC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.62856, 1.21486, 1.14117
Dipole moment mu (Debye): 3.6158
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1090.6706
Zero-point vibrational energy (Hartree): 0.124255
Internal energy at 0 K (Hartree): -437.823974
Internal energy at 298.15 K (Hartree): -437.816337
Enthalpy at 298.15 K (Hartree): -437.815393
Free energy at 298.15 K (Hartree): -437.856416
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1586.6012857081
Atomization energy at 298.15 K (kcal/mol): -1596.029608433
Atomization enthalpy at 298.15 K (kcal/mol): -1604.919528436
Atomization free energy at 298.15 K (kcal/mol): -1477.196346576