Molecule SMILES: NC(=O)C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.93052, 1.4754, 1.26471
Dipole moment mu (Debye): 2.5014
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 970.6404
Zero-point vibrational energy (Hartree): 0.112694
Internal energy at 0 K (Hartree): -416.71713
Internal energy at 298.15 K (Hartree): -416.709786
Enthalpy at 298.15 K (Hartree): -416.708842
Free energy at 298.15 K (Hartree): -416.749172
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1507.627395531
Atomization energy at 298.15 K (kcal/mol): -1516.351025649
Atomization enthalpy at 298.15 K (kcal/mol): -1524.647949647
Atomization free energy at 298.15 K (kcal/mol): -1404.604850438