Molecule SMILES: OCC12NC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.79704, 1.51791, 1.36926
Dipole moment mu (Debye): 1.9487
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 957.5287
Zero-point vibrational energy (Hartree): 0.137578
Internal energy at 0 K (Hartree): -417.891693
Internal energy at 298.15 K (Hartree): -417.88472
Enthalpy at 298.15 K (Hartree): -417.883776
Free energy at 298.15 K (Hartree): -417.923067
Heat capacity at 298.15 K (cal/mol K): 27.852
Atomization energy at 0 K (kcal/mol): -1616.824629184
Atomization energy at 298.15 K (kcal/mol): -1627.558170629
Atomization enthalpy at 298.15 K (kcal/mol): -1637.041086637
Atomization free energy at 298.15 K (kcal/mol): -1500.011946307