Molecule SMILES: CN1CCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.95247, 1.56374, 1.33693
Dipole moment mu (Debye): 3.2068
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1088.6469
Zero-point vibrational energy (Hartree): 0.134145
Internal energy at 0 K (Hartree): -380.816813
Internal energy at 298.15 K (Hartree): -380.807654
Enthalpy at 298.15 K (Hartree): -380.806709
Free energy at 298.15 K (Hartree): -380.850482
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1706.5126080271
Atomization energy at 298.15 K (kcal/mol): -1715.8750423071
Atomization enthalpy at 298.15 K (kcal/mol): -1725.357330806
Atomization free energy at 298.15 K (kcal/mol): -1591.396081977