Molecule SMILES: CC#CC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.04047, 1.09794, 0.91557
Dipole moment mu (Debye): 4.1332
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1387.2799
Zero-point vibrational energy (Hartree): 0.120093
Internal energy at 0 K (Hartree): -363.558001
Internal energy at 298.15 K (Hartree): -363.54748
Enthalpy at 298.15 K (Hartree): -363.546536
Free energy at 298.15 K (Hartree): -363.594908
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -1693.0525399771
Atomization energy at 298.15 K (kcal/mol): -1700.6723817641
Atomization enthalpy at 298.15 K (kcal/mol): -1709.562301767
Atomization free energy at 298.15 K (kcal/mol): -1586.961475874