Molecule SMILES: CCC#CC(C)(N)C#N
Rotational constants A, B, C (GHz): 2.57123, 0.82805, 0.72974
Dipole moment mu (Debye): 3.0319
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1664.3587
Zero-point vibrational energy (Hartree): 0.157153
Internal energy at 0 K (Hartree): -382.054844
Internal energy at 298.15 K (Hartree): -382.044013
Enthalpy at 298.15 K (Hartree): -382.043069
Free energy at 298.15 K (Hartree): -382.092032
Heat capacity at 298.15 K (cal/mol K): 38.064
Atomization energy at 0 K (kcal/mol): -1855.5365828921
Atomization energy at 298.15 K (kcal/mol): -1865.6269276121
Atomization enthalpy at 298.15 K (kcal/mol): -1876.29583563
Atomization free energy at 298.15 K (kcal/mol): -1729.2572992411