Molecule SMILES: CC12C3C4N1C4(C#N)C23
Rotational constants A, B, C (GHz): 4.27792, 1.26775, 1.19526
Dipole moment mu (Debye): 5.1873
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1048.7481
Zero-point vibrational energy (Hartree): 0.112016
Internal energy at 0 K (Hartree): -379.566147
Internal energy at 298.15 K (Hartree): -379.558831
Enthalpy at 298.15 K (Hartree): -379.557887
Free energy at 298.15 K (Hartree): -379.597811
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1549.560056947
Atomization energy at 298.15 K (kcal/mol): -1558.3018848261
Atomization enthalpy at 298.15 K (kcal/mol): -1566.598808824
Atomization free energy at 298.15 K (kcal/mol): -1446.556337124