Molecule SMILES: CC#CC#CC#N
Rotational constants A, B, C (GHz): 159.61988, 0.78257, 0.78257
Dipole moment mu (Debye): 6.3203
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1344.4327
Zero-point vibrational energy (Hartree): 0.065892
Internal energy at 0 K (Hartree): -285.016369
Internal energy at 298.15 K (Hartree): -285.009105
Enthalpy at 298.15 K (Hartree): -285.008161
Free energy at 298.15 K (Hartree): -285.047272
Heat capacity at 298.15 K (cal/mol K): 23.786
Atomization energy at 0 K (kcal/mol): -1161.554927013
Atomization energy at 298.15 K (kcal/mol): -1165.885994131
Atomization enthalpy at 298.15 K (kcal/mol): -1171.219193122
Atomization free energy at 298.15 K (kcal/mol): -1096.6924592281