Molecule SMILES: OCCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 4.36142, 1.0676, 0.98895
Dipole moment mu (Debye): 2.2123
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1236.5182
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -419.068869
Internal energy at 298.15 K (Hartree): -419.060909
Enthalpy at 298.15 K (Hartree): -419.059965
Free energy at 298.15 K (Hartree): -419.101729
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1727.661543854
Atomization energy at 298.15 K (kcal/mol): -1739.552839404
Atomization enthalpy at 298.15 K (kcal/mol): -1750.221747422
Atomization free energy at 298.15 K (kcal/mol): -1598.410377579