Molecule SMILES: OC12C3CC11CCC2N31
Rotational constants A, B, C (GHz): 2.59591, 2.06333, 1.74381
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 879.2474
Zero-point vibrational energy (Hartree): 0.149452
Internal energy at 0 K (Hartree): -401.857017
Internal energy at 298.15 K (Hartree): -401.850191
Enthalpy at 298.15 K (Hartree): -401.849247
Free energy at 298.15 K (Hartree): -401.887715
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1743.6692984441
Atomization energy at 298.15 K (kcal/mol): -1755.384263965
Atomization enthalpy at 298.15 K (kcal/mol): -1765.460175978
Atomization free energy at 298.15 K (kcal/mol): -1620.055045516