Molecule SMILES: CC(C#C)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.56998, 1.23301, 1.04124
Dipole moment mu (Debye): 2.4647
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1221.7777
Zero-point vibrational energy (Hartree): 0.15653
Internal energy at 0 K (Hartree): -382.049176
Internal energy at 298.15 K (Hartree): -382.038706
Enthalpy at 298.15 K (Hartree): -382.037762
Free energy at 298.15 K (Hartree): -382.083949
Heat capacity at 298.15 K (cal/mol K): 38.734
Atomization energy at 0 K (kcal/mol): -1851.9798618801
Atomization energy at 298.15 K (kcal/mol): -1862.2967373491
Atomization enthalpy at 298.15 K (kcal/mol): -1872.965645367
Atomization free energy at 298.15 K (kcal/mol): -1724.1851439941