Molecule SMILES: CCC#CC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.5286, 0.82775, 0.728
Dipole moment mu (Debye): 4.0645
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1688.5548
Zero-point vibrational energy (Hartree): 0.168047
Internal energy at 0 K (Hartree): -366.012447
Internal energy at 298.15 K (Hartree): -366.001435
Enthalpy at 298.15 K (Hartree): -366.000491
Free energy at 298.15 K (Hartree): -366.050791
Heat capacity at 298.15 K (cal/mol K): 38.54
Atomization energy at 0 K (kcal/mol): -1977.5362551631
Atomization energy at 298.15 K (kcal/mol): -1988.4022010071
Atomization enthalpy at 298.15 K (kcal/mol): -1999.66410503
Atomization free energy at 298.15 K (kcal/mol): -1845.6049979491