Molecule SMILES: C#CC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.05806, 1.36333, 0.86433
Dipole moment mu (Debye): 4.1822
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1294.6844
Zero-point vibrational energy (Hartree): 0.134888
Internal energy at 0 K (Hartree): -380.818573
Internal energy at 298.15 K (Hartree): -380.80935
Enthalpy at 298.15 K (Hartree): -380.808406
Free energy at 298.15 K (Hartree): -380.853175
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1707.617023867
Atomization energy at 298.15 K (kcal/mol): -1716.9392975711
Atomization enthalpy at 298.15 K (kcal/mol): -1726.422213579
Atomization free energy at 298.15 K (kcal/mol): -1593.0859637141