Molecule SMILES: CC(C#C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.1379, 1.40934, 0.88197
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1266.9584
Zero-point vibrational energy (Hartree): 0.120649
Internal energy at 0 K (Hartree): -363.553088
Internal energy at 298.15 K (Hartree): -363.543231
Enthalpy at 298.15 K (Hartree): -363.542287
Free energy at 298.15 K (Hartree): -363.58793
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1689.9695882601
Atomization energy at 298.15 K (kcal/mol): -1698.0060960231
Atomization enthalpy at 298.15 K (kcal/mol): -1706.896016026
Atomization free energy at 298.15 K (kcal/mol): -1582.582718072