Molecule SMILES: C#CC1NC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.50853, 1.33495, 1.0144
Dipole moment mu (Debye): 2.8017
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1143.2707
Zero-point vibrational energy (Hartree): 0.086424
Internal energy at 0 K (Hartree): -378.372319
Internal energy at 298.15 K (Hartree): -378.363628
Enthalpy at 298.15 K (Hartree): -378.362684
Free energy at 298.15 K (Hartree): -378.405719
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1428.273862409
Atomization energy at 298.15 K (kcal/mol): -1434.3757599251
Atomization enthalpy at 298.15 K (kcal/mol): -1441.486691913
Atomization free energy at 298.15 K (kcal/mol): -1339.730459982