Molecule SMILES: CC#Cc1conn1
Rotational constants A, B, C (GHz): 9.23399, 0.99808, 0.90583
Dipole moment mu (Debye): 4.1065
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1202.9348
Zero-point vibrational energy (Hartree): 0.082642
Internal energy at 0 K (Hartree): -377.477792
Internal energy at 298.15 K (Hartree): -377.470364
Enthalpy at 298.15 K (Hartree): -377.46942
Free energy at 298.15 K (Hartree): -377.511718
Heat capacity at 298.15 K (cal/mol K): 25.066
Atomization energy at 0 K (kcal/mol): -1261.6313173511
Atomization energy at 298.15 K (kcal/mol): -1267.6359509721
Atomization enthalpy at 298.15 K (kcal/mol): -1274.154514464
Atomization free energy at 298.15 K (kcal/mol): -1182.289079391