Molecule SMILES: C(C#CC#CC#N)C#N
Rotational constants A, B, C (GHz): 10.01563, 0.44999, 0.43179
Dipole moment mu (Debye): 4.7007
Isotropic polarizability alpha (Bohr^3): 95.98
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 2263.6254
Zero-point vibrational energy (Hartree): 0.065299
Internal energy at 0 K (Hartree): -377.244442
Internal energy at 298.15 K (Hartree): -377.235862
Enthalpy at 298.15 K (Hartree): -377.234918
Free energy at 298.15 K (Hartree): -377.278949
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1348.37251393
Atomization energy at 298.15 K (kcal/mol): -1352.7669594571
Atomization enthalpy at 298.15 K (kcal/mol): -1358.691899435
Atomization free energy at 298.15 K (kcal/mol): -1273.894725738