Molecule SMILES: N#CCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.96878, 0.92478, 0.76848
Dipole moment mu (Debye): 4.0953
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1428.4595
Zero-point vibrational energy (Hartree): 0.124361
Internal energy at 0 K (Hartree): -396.927985
Internal energy at 298.15 K (Hartree): -396.919088
Enthalpy at 298.15 K (Hartree): -396.918144
Free energy at 298.15 K (Hartree): -396.962501
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1627.669867231
Atomization energy at 298.15 K (kcal/mol): -1636.307528616
Atomization enthalpy at 298.15 K (kcal/mol): -1645.197448619
Atomization free energy at 298.15 K (kcal/mol): -1519.462215271