Molecule SMILES: CC12C3C4C(N13)C24C#N
Rotational constants A, B, C (GHz): 2.98124, 1.66872, 1.26257
Dipole moment mu (Debye): 3.3278
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 979.6047
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -379.569462
Internal energy at 298.15 K (Hartree): -379.562161
Enthalpy at 298.15 K (Hartree): -379.561217
Free energy at 298.15 K (Hartree): -379.601155
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1551.640249282
Atomization energy at 298.15 K (kcal/mol): -1560.3914897961
Atomization enthalpy at 298.15 K (kcal/mol): -1568.688413794
Atomization free energy at 298.15 K (kcal/mol): -1448.6547272201