Molecule SMILES: C#CC1NC1C#CC#N
Rotational constants A, B, C (GHz): 3.06397, 0.87723, 0.71206
Dipole moment mu (Debye): 5.73
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1481.0574
Zero-point vibrational energy (Hartree): 0.088122
Internal energy at 0 K (Hartree): -378.386684
Internal energy at 298.15 K (Hartree): -378.37821
Enthalpy at 298.15 K (Hartree): -378.377266
Free energy at 298.15 K (Hartree): -378.420673
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1437.288029194
Atomization energy at 298.15 K (kcal/mol): -1443.5260961631
Atomization enthalpy at 298.15 K (kcal/mol): -1450.637028151
Atomization free energy at 298.15 K (kcal/mol): -1349.1142295681