Molecule SMILES: CC1(CNC1C#C)C#N
Rotational constants A, B, C (GHz): 2.35321, 1.33478, 1.12239
Dipole moment mu (Debye): 3.1362
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1152.2944
Zero-point vibrational energy (Hartree): 0.134961
Internal energy at 0 K (Hartree): -380.826234
Internal energy at 298.15 K (Hartree): -380.817228
Enthalpy at 298.15 K (Hartree): -380.816284
Free energy at 298.15 K (Hartree): -380.859785
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1712.424370316
Atomization energy at 298.15 K (kcal/mol): -1721.8828134731
Atomization enthalpy at 298.15 K (kcal/mol): -1731.365729481
Atomization free energy at 298.15 K (kcal/mol): -1597.233798204