Molecule SMILES: C#CC#CCC#CC#N
Rotational constants A, B, C (GHz): 4.56407, 0.52953, 0.47586
Dipole moment mu (Debye): 4.6165
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 2090.451
Zero-point vibrational energy (Hartree): 0.075426
Internal energy at 0 K (Hartree): -361.139452
Internal energy at 298.15 K (Hartree): -361.130489
Enthalpy at 298.15 K (Hartree): -361.129545
Free energy at 298.15 K (Hartree): -361.174226
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1431.0945153641
Atomization energy at 298.15 K (kcal/mol): -1436.1378051971
Atomization enthalpy at 298.15 K (kcal/mol): -1442.65574118
Atomization free energy at 298.15 K (kcal/mol): -1350.406898108