Molecule SMILES: NC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 4.42661, 1.32741, 1.2691
Dipole moment mu (Debye): 2.4732
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 953.0072
Zero-point vibrational energy (Hartree): 0.095903
Internal energy at 0 K (Hartree): -357.648493
Internal energy at 298.15 K (Hartree): -357.640789
Enthalpy at 298.15 K (Hartree): -357.639845
Free energy at 298.15 K (Hartree): -357.680486
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1356.476792665
Atomization energy at 298.15 K (kcal/mol): -1363.196786546
Atomization enthalpy at 298.15 K (kcal/mol): -1370.308346043
Atomization free energy at 298.15 K (kcal/mol): -1269.184015675