Molecule SMILES: CC1NC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.3617, 1.44596, 1.03259
Dipole moment mu (Debye): 4.6324
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1175.3135
Zero-point vibrational energy (Hartree): 0.134965
Internal energy at 0 K (Hartree): -380.826776
Internal energy at 298.15 K (Hartree): -380.817762
Enthalpy at 298.15 K (Hartree): -380.816817
Free energy at 298.15 K (Hartree): -380.860686
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1712.764480194
Atomization energy at 298.15 K (kcal/mol): -1722.2179032791
Atomization enthalpy at 298.15 K (kcal/mol): -1731.700191778
Atomization free energy at 298.15 K (kcal/mol): -1597.799183813