Molecule SMILES: CC1(NC1(C)C#N)C#C
Rotational constants A, B, C (GHz): 2.02163, 1.72831, 1.08912
Dipole moment mu (Debye): 3.0482
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1135.2674
Zero-point vibrational energy (Hartree): 0.133021
Internal energy at 0 K (Hartree): -380.831373
Internal energy at 298.15 K (Hartree): -380.821627
Enthalpy at 298.15 K (Hartree): -380.820683
Free energy at 298.15 K (Hartree): -380.865528
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1715.649139067
Atomization energy at 298.15 K (kcal/mol): -1724.643225564
Atomization enthalpy at 298.15 K (kcal/mol): -1734.126141572
Atomization free energy at 298.15 K (kcal/mol): -1600.837582391