Molecule SMILES: C#CC1CC1
Rotational constants A, B, C (GHz): 15.9285, 3.34091, 3.17008
Dipole moment mu (Debye): 0.8635
Isotropic polarizability alpha (Bohr^3): 48.65
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 429.6736
Zero-point vibrational energy (Hartree): 0.090505
Internal energy at 0 K (Hartree): -193.963318
Internal energy at 298.15 K (Hartree): -193.958152
Enthalpy at 298.15 K (Hartree): -193.957208
Free energy at 298.15 K (Hartree): -193.990986
Heat capacity at 298.15 K (cal/mol K): 18.785
Atomization energy at 0 K (kcal/mol): -1084.22260038
Atomization energy at 298.15 K (kcal/mol): -1090.758106615
Atomization enthalpy at 298.15 K (kcal/mol): -1096.685556629
Atomization free energy at 298.15 K (kcal/mol): -1015.836042051