Molecule SMILES: CC#CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.74223, 1.29587, 0.92365
Dipole moment mu (Debye): 4.0602
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1215.2072
Zero-point vibrational energy (Hartree): 0.092399
Internal energy at 0 K (Hartree): -324.266318
Internal energy at 298.15 K (Hartree): -324.257288
Enthalpy at 298.15 K (Hartree): -324.256344
Free energy at 298.15 K (Hartree): -324.301693
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1414.2095031921
Atomization energy at 298.15 K (kcal/mol): -1420.0986751571
Atomization enthalpy at 298.15 K (kcal/mol): -1427.210234654
Atomization free energy at 298.15 K (kcal/mol): -1329.6551754781