Molecule SMILES: CN1CC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.06235, 1.55173, 0.9947
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1221.8853
Zero-point vibrational energy (Hartree): 0.144665
Internal energy at 0 K (Hartree): -364.712575
Internal energy at 298.15 K (Hartree): -364.703137
Enthalpy at 298.15 K (Hartree): -364.702193
Free energy at 298.15 K (Hartree): -364.746742
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1789.706496229
Atomization energy at 298.15 K (kcal/mol): -1799.7830357511
Atomization enthalpy at 298.15 K (kcal/mol): -1809.858947764
Atomization free energy at 298.15 K (kcal/mol): -1668.525095694