Molecule SMILES: C#Cc1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 1.9951, 1.87659, 0.96702
Dipole moment mu (Debye): 6.4388
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1116.3586
Zero-point vibrational energy (Hartree): 0.090596
Internal energy at 0 K (Hartree): -378.497205
Internal energy at 298.15 K (Hartree): -378.48958
Enthalpy at 298.15 K (Hartree): -378.488636
Free energy at 298.15 K (Hartree): -378.529445
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1506.640951383
Atomization energy at 298.15 K (kcal/mol): -1513.4117734931
Atomization enthalpy at 298.15 K (kcal/mol): -1520.522705481
Atomization free energy at 298.15 K (kcal/mol): -1417.369638516