Molecule SMILES: C#CCCC#N
Rotational constants A, B, C (GHz): 25.27902, 1.46993, 1.41333
Dipole moment mu (Debye): 3.4446
Isotropic polarizability alpha (Bohr^3): 52.71
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 773.7747
Zero-point vibrational energy (Hartree): 0.083685
Internal energy at 0 K (Hartree): -248.137789
Internal energy at 298.15 K (Hartree): -248.131277
Enthalpy at 298.15 K (Hartree): -248.130333
Free energy at 298.15 K (Hartree): -248.167922
Heat capacity at 298.15 K (cal/mol K): 22.093
Atomization energy at 0 K (kcal/mol): -1141.252500827
Atomization energy at 298.15 K (kcal/mol): -1146.943379948
Atomization enthalpy at 298.15 K (kcal/mol): -1152.870202453
Atomization free energy at 298.15 K (kcal/mol): -1071.663007745