Molecule SMILES: CCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.37585, 2.13655, 1.3808
Dipole moment mu (Debye): 3.7363
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 856.9377
Zero-point vibrational energy (Hartree): 0.111711
Internal energy at 0 K (Hartree): -287.422111
Internal energy at 298.15 K (Hartree): -287.414238
Enthalpy at 298.15 K (Hartree): -287.413294
Free energy at 298.15 K (Hartree): -287.454107
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1415.476443863
Atomization energy at 298.15 K (kcal/mol): -1422.9795689761
Atomization enthalpy at 298.15 K (kcal/mol): -1430.684751987
Atomization free energy at 298.15 K (kcal/mol): -1324.5579198711