Molecule SMILES: CCN1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.94654, 1.45294, 1.12296
Dipole moment mu (Debye): 0.8067
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1197.2831
Zero-point vibrational energy (Hartree): 0.144051
Internal energy at 0 K (Hartree): -364.711963
Internal energy at 298.15 K (Hartree): -364.702218
Enthalpy at 298.15 K (Hartree): -364.701274
Free energy at 298.15 K (Hartree): -364.746511
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -1789.322460721
Atomization energy at 298.15 K (kcal/mol): -1799.2063549801
Atomization enthalpy at 298.15 K (kcal/mol): -1809.282266993
Atomization free energy at 298.15 K (kcal/mol): -1668.380141115