Molecule SMILES: N=C1CC(N1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.41847, 1.39685, 1.02752
Dipole moment mu (Debye): 3.5731
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1138.3113
Zero-point vibrational energy (Hartree): 0.099556
Internal energy at 0 K (Hartree): -395.68835
Internal energy at 298.15 K (Hartree): -395.679917
Enthalpy at 298.15 K (Hartree): -395.678973
Free energy at 298.15 K (Hartree): -395.721539
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1477.63936793
Atomization energy at 298.15 K (kcal/mol): -1484.791088003
Atomization enthalpy at 298.15 K (kcal/mol): -1492.495015996
Atomization free energy at 298.15 K (kcal/mol): -1381.969973299