Molecule SMILES: CC12C3C4C3C1(C#N)N24
Rotational constants A, B, C (GHz): 2.89938, 1.7172, 1.29669
Dipole moment mu (Debye): 4.9372
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 968.7314
Zero-point vibrational energy (Hartree): 0.112031
Internal energy at 0 K (Hartree): -379.566813
Internal energy at 298.15 K (Hartree): -379.559512
Enthalpy at 298.15 K (Hartree): -379.558568
Free energy at 298.15 K (Hartree): -379.598462
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1549.9779779411
Atomization energy at 298.15 K (kcal/mol): -1558.7292184551
Atomization enthalpy at 298.15 K (kcal/mol): -1567.026142453
Atomization free energy at 298.15 K (kcal/mol): -1446.9648454831