Molecule SMILES: CCCC#CCCC#N
Rotational constants A, B, C (GHz): 12.57214, 0.39541, 0.38794
Dipole moment mu (Debye): 4.4625
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 2747.9735
Zero-point vibrational energy (Hartree): 0.169196
Internal energy at 0 K (Hartree): -366.015125
Internal energy at 298.15 K (Hartree): -366.004259
Enthalpy at 298.15 K (Hartree): -366.003314
Free energy at 298.15 K (Hartree): -366.054389
Heat capacity at 298.15 K (cal/mol K): 36.732
Atomization energy at 0 K (kcal/mol): -1979.2167242651
Atomization energy at 298.15 K (kcal/mol): -1990.1742864231
Atomization enthalpy at 298.15 K (kcal/mol): -2001.435562937
Atomization free energy at 298.15 K (kcal/mol): -1847.8627753311