Molecule SMILES: CCCC#CC(N)C#N
Rotational constants A, B, C (GHz): 4.00424, 0.55121, 0.50837
Dipole moment mu (Debye): 3.1429
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 2186.5714
Zero-point vibrational energy (Hartree): 0.157973
Internal energy at 0 K (Hartree): -382.050646
Internal energy at 298.15 K (Hartree): -382.03988
Enthalpy at 298.15 K (Hartree): -382.038935
Free energy at 298.15 K (Hartree): -382.088824
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1852.90230011
Atomization energy at 298.15 K (kcal/mol): -1863.0334329151
Atomization enthalpy at 298.15 K (kcal/mol): -1873.701713424
Atomization free energy at 298.15 K (kcal/mol): -1727.2442503691