Molecule SMILES: CC#CC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.16889, 1.17746, 0.86801
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1378.3674
Zero-point vibrational energy (Hartree): 0.135244
Internal energy at 0 K (Hartree): -380.829242
Internal energy at 298.15 K (Hartree): -380.819661
Enthalpy at 298.15 K (Hartree): -380.818716
Free energy at 298.15 K (Hartree): -380.86643
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1714.3119173881
Atomization energy at 298.15 K (kcal/mol): -1723.4095428701
Atomization enthalpy at 298.15 K (kcal/mol): -1732.891831369
Atomization free energy at 298.15 K (kcal/mol): -1601.403595509