Molecule SMILES: OCCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.81811, 1.01917, 0.92568
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1298.0719
Zero-point vibrational energy (Hartree): 0.159847
Internal energy at 0 K (Hartree): -419.079554
Internal energy at 298.15 K (Hartree): -419.07132
Enthalpy at 298.15 K (Hartree): -419.070376
Free energy at 298.15 K (Hartree): -419.113006
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1734.366477519
Atomization energy at 298.15 K (kcal/mol): -1746.085835603
Atomization enthalpy at 298.15 K (kcal/mol): -1756.754743621
Atomization free energy at 298.15 K (kcal/mol): -1605.486796572