Molecule SMILES: C#CCCC#CC#N
Rotational constants A, B, C (GHz): 20.13846, 0.61083, 0.59721
Dipole moment mu (Debye): 4.6917
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1704.0783
Zero-point vibrational energy (Hartree): 0.093899
Internal energy at 0 K (Hartree): -324.283198
Internal energy at 298.15 K (Hartree): -324.274784
Enthalpy at 298.15 K (Hartree): -324.27384
Free energy at 298.15 K (Hartree): -324.316745
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1424.8018551121
Atomization energy at 298.15 K (kcal/mol): -1431.0775726211
Atomization enthalpy at 298.15 K (kcal/mol): -1438.189132118
Atomization free energy at 298.15 K (kcal/mol): -1339.1004409461