Molecule SMILES: CC#CCc1c[nH]cn1
Rotational constants A, B, C (GHz): 5.01397, 0.78129, 0.68163
Dipole moment mu (Debye): 3.4299
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1616.3131
Zero-point vibrational energy (Hartree): 0.136549
Internal energy at 0 K (Hartree): -380.889327
Internal energy at 298.15 K (Hartree): -380.880264
Enthalpy at 298.15 K (Hartree): -380.879319
Free energy at 298.15 K (Hartree): -380.92557
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1752.015795653
Atomization energy at 298.15 K (kcal/mol): -1761.4384707971
Atomization enthalpy at 298.15 K (kcal/mol): -1770.920759296
Atomization free energy at 298.15 K (kcal/mol): -1638.5144777691