Molecule SMILES: C#CCc1conn1
Rotational constants A, B, C (GHz): 6.43796, 1.321, 1.10347
Dipole moment mu (Debye): 3.3093
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 977.6816
Zero-point vibrational energy (Hartree): 0.082643
Internal energy at 0 K (Hartree): -377.462779
Internal energy at 298.15 K (Hartree): -377.45582
Enthalpy at 298.15 K (Hartree): -377.454876
Free energy at 298.15 K (Hartree): -377.494697
Heat capacity at 298.15 K (cal/mol K): 24.838
Atomization energy at 0 K (kcal/mol): -1252.2105247341
Atomization energy at 298.15 K (kcal/mol): -1258.5094600761
Atomization enthalpy at 298.15 K (kcal/mol): -1265.028023568
Atomization free energy at 298.15 K (kcal/mol): -1171.608248702