Molecule SMILES: C#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.7201, 2.5624, 1.70134
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 719.8233
Zero-point vibrational energy (Hartree): 0.087956
Internal energy at 0 K (Hartree): -286.13406
Internal energy at 298.15 K (Hartree): -286.127075
Enthalpy at 298.15 K (Hartree): -286.12613
Free energy at 298.15 K (Hartree): -286.164626
Heat capacity at 298.15 K (cal/mol K): 25.988
Atomization energy at 0 K (kcal/mol): -1235.064468818
Atomization energy at 298.15 K (kcal/mol): -1241.347716435
Atomization enthalpy at 298.15 K (kcal/mol): -1247.866279927
Atomization free energy at 298.15 K (kcal/mol): -1156.619568728