Molecule SMILES: CCC#Cc1conn1
Rotational constants A, B, C (GHz): 6.76221, 0.65625, 0.60266
Dipole moment mu (Debye): 4.2386
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1782.5764
Zero-point vibrational energy (Hartree): 0.111558
Internal energy at 0 K (Hartree): -416.765497
Internal energy at 298.15 K (Hartree): -416.756963
Enthalpy at 298.15 K (Hartree): -416.756019
Free energy at 298.15 K (Hartree): -416.800492
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1537.9781233341
Atomization energy at 298.15 K (kcal/mol): -1545.9550177421
Atomization enthalpy at 298.15 K (kcal/mol): -1554.25194174
Atomization free energy at 298.15 K (kcal/mol): -1436.8086123181