Molecule SMILES: C#CC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.41449, 0.84271, 0.71003
Dipole moment mu (Debye): 4.8736
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1501.9686
Zero-point vibrational energy (Hartree): 0.087588
Internal energy at 0 K (Hartree): -378.391085
Internal energy at 298.15 K (Hartree): -378.382453
Enthalpy at 298.15 K (Hartree): -378.381509
Free energy at 298.15 K (Hartree): -378.424905
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1440.049696303
Atomization energy at 298.15 K (kcal/mol): -1446.1886168501
Atomization enthalpy at 298.15 K (kcal/mol): -1453.299548838
Atomization free energy at 298.15 K (kcal/mol): -1351.7698476561