Molecule SMILES: CC(C#C)C#N
Rotational constants A, B, C (GHz): 5.52804, 2.80821, 1.98441
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 51.99
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 605.1461
Zero-point vibrational energy (Hartree): 0.083296
Internal energy at 0 K (Hartree): -248.132701
Internal energy at 298.15 K (Hartree): -248.126157
Enthalpy at 298.15 K (Hartree): -248.125213
Free energy at 298.15 K (Hartree): -248.162616
Heat capacity at 298.15 K (cal/mol K): 22.726
Atomization energy at 0 K (kcal/mol): -1138.059735035
Atomization energy at 298.15 K (kcal/mol): -1143.730533868
Atomization enthalpy at 298.15 K (kcal/mol): -1149.657356373
Atomization free energy at 298.15 K (kcal/mol): -1068.333444991