Molecule SMILES: C#CC1CN=C(N1)C#C
Rotational constants A, B, C (GHz): 3.44338, 1.10224, 0.95064
Dipole moment mu (Debye): 2.3392
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1227.2498
Zero-point vibrational energy (Hartree): 0.111983
Internal energy at 0 K (Hartree): -379.608712
Internal energy at 298.15 K (Hartree): -379.600357
Enthalpy at 298.15 K (Hartree): -379.599413
Free energy at 298.15 K (Hartree): -379.64189
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1576.2699775321
Atomization energy at 298.15 K (kcal/mol): -1584.35982356
Atomization enthalpy at 298.15 K (kcal/mol): -1592.656747558
Atomization free energy at 298.15 K (kcal/mol): -1474.216306335