Molecule SMILES: NC12CN3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.66032, 1.67274, 1.34665
Dipole moment mu (Debye): 3.5858
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 971.5943
Zero-point vibrational energy (Hartree): 0.125733
Internal energy at 0 K (Hartree): -396.866376
Internal energy at 298.15 K (Hartree): -396.858921
Enthalpy at 298.15 K (Hartree): -396.857977
Free energy at 298.15 K (Hartree): -396.898177
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1589.00966525
Atomization energy at 298.15 K (kcal/mol): -1598.552194613
Atomization enthalpy at 298.15 K (kcal/mol): -1607.442114616
Atomization free energy at 298.15 K (kcal/mol): -1479.098326355