Molecule SMILES: C#CC#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.33361, 0.84749, 0.70984
Dipole moment mu (Debye): 1.3395
Isotropic polarizability alpha (Bohr^3): 93.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1525.4811
Zero-point vibrational energy (Hartree): 0.097869
Internal energy at 0 K (Hartree): -362.286928
Internal energy at 298.15 K (Hartree): -362.277925
Enthalpy at 298.15 K (Hartree): -362.276981
Free energy at 298.15 K (Hartree): -362.320905
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1523.294412734
Atomization energy at 298.15 K (kcal/mol): -1530.0897076951
Atomization enthalpy at 298.15 K (kcal/mol): -1537.793635688
Atomization free energy at 298.15 K (kcal/mol): -1428.7357090331