Molecule SMILES: C#CCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.27939, 1.42917, 1.03627
Dipole moment mu (Debye): 3.7072
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1065.802
Zero-point vibrational energy (Hartree): 0.092654
Internal energy at 0 K (Hartree): -324.263319
Internal energy at 298.15 K (Hartree): -324.254861
Enthalpy at 298.15 K (Hartree): -324.253917
Free energy at 298.15 K (Hartree): -324.296543
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1412.3276037011
Atomization energy at 298.15 K (kcal/mol): -1418.5757108141
Atomization enthalpy at 298.15 K (kcal/mol): -1425.687270311
Atomization free energy at 298.15 K (kcal/mol): -1326.423504128