Molecule SMILES: CN1C(C#C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.70571, 1.18507, 1.07007
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1219.131
Zero-point vibrational energy (Hartree): 0.142884
Internal energy at 0 K (Hartree): -364.712162
Internal energy at 298.15 K (Hartree): -364.702017
Enthalpy at 298.15 K (Hartree): -364.701073
Free energy at 298.15 K (Hartree): -364.746662
Heat capacity at 298.15 K (cal/mol K): 37.423
Atomization energy at 0 K (kcal/mol): -1789.447335012
Atomization energy at 298.15 K (kcal/mol): -1799.0802256711
Atomization enthalpy at 298.15 K (kcal/mol): -1809.156137684
Atomization free energy at 298.15 K (kcal/mol): -1668.474894974