Molecule SMILES: C#CC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.48849, 1.09772, 0.94974
Dipole moment mu (Debye): 4.6817
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1202.8307
Zero-point vibrational energy (Hartree): 0.101558
Internal energy at 0 K (Hartree): -395.709794
Internal energy at 298.15 K (Hartree): -395.701776
Enthalpy at 298.15 K (Hartree): -395.700832
Free energy at 298.15 K (Hartree): -395.742811
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1491.095670926
Atomization energy at 298.15 K (kcal/mol): -1498.507807234
Atomization enthalpy at 298.15 K (kcal/mol): -1506.211735227
Atomization free energy at 298.15 K (kcal/mol): -1395.3183447471