Molecule SMILES: Cc1c(con1)CC#C
Rotational constants A, B, C (GHz): 2.96029, 1.22483, 0.9707
Dipole moment mu (Debye): 2.8768
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1204.0321
Zero-point vibrational energy (Hartree): 0.122904
Internal energy at 0 K (Hartree): -400.716688
Internal energy at 298.15 K (Hartree): -400.708046
Enthalpy at 298.15 K (Hartree): -400.707102
Free energy at 298.15 K (Hartree): -400.750569
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1655.954207897
Atomization energy at 298.15 K (kcal/mol): -1664.752511586
Atomization enthalpy at 298.15 K (kcal/mol): -1673.642431589
Atomization free energy at 298.15 K (kcal/mol): -1547.708277888