Molecule SMILES: CCC(C#C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.73749, 1.44947, 1.27888
Dipole moment mu (Debye): 4.2738
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.309
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1133.8984
Zero-point vibrational energy (Hartree): 0.109747
Internal energy at 0 K (Hartree): -379.648071
Internal energy at 298.15 K (Hartree): -379.638397
Enthalpy at 298.15 K (Hartree): -379.637452
Free energy at 298.15 K (Hartree): -379.682538
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1600.9681042631
Atomization energy at 298.15 K (kcal/mol): -1608.2302659201
Atomization enthalpy at 298.15 K (kcal/mol): -1616.526562409
Atomization free energy at 298.15 K (kcal/mol): -1499.7232921671