Molecule SMILES: C1C2(N1)CN(C2)CC#N
Rotational constants A, B, C (GHz): 5.22415, 0.82504, 0.77091
Dipole moment mu (Debye): 3.7665
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1458.9606
Zero-point vibrational energy (Hartree): 0.147963
Internal energy at 0 K (Hartree): -398.077933
Internal energy at 298.15 K (Hartree): -398.069438
Enthalpy at 298.15 K (Hartree): -398.068494
Free energy at 298.15 K (Hartree): -398.111771
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1721.420966849
Atomization energy at 298.15 K (kcal/mol): -1732.08799234
Atomization enthalpy at 298.15 K (kcal/mol): -1742.163904353
Atomization free energy at 298.15 K (kcal/mol): -1599.416902015