Molecule SMILES: C#CCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.70893, 0.8646, 0.68459
Dipole moment mu (Debye): 3.4824
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1572.8999
Zero-point vibrational energy (Hartree): 0.121133
Internal energy at 0 K (Hartree): -363.553897
Internal energy at 298.15 K (Hartree): -363.544089
Enthalpy at 298.15 K (Hartree): -363.543145
Free energy at 298.15 K (Hartree): -363.589294
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -1690.4772430411
Atomization energy at 298.15 K (kcal/mol): -1698.5444987451
Atomization enthalpy at 298.15 K (kcal/mol): -1707.434418748
Atomization free energy at 298.15 K (kcal/mol): -1583.4386403481