Molecule SMILES: CCc1c(con1)C#C
Rotational constants A, B, C (GHz): 1.97636, 1.73413, 0.98613
Dipole moment mu (Debye): 2.406
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1175.8671
Zero-point vibrational energy (Hartree): 0.123309
Internal energy at 0 K (Hartree): -400.723077
Internal energy at 298.15 K (Hartree): -400.714554
Enthalpy at 298.15 K (Hartree): -400.71361
Free energy at 298.15 K (Hartree): -400.756648
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1659.963362898
Atomization energy at 298.15 K (kcal/mol): -1668.8363401581
Atomization enthalpy at 298.15 K (kcal/mol): -1677.726260161
Atomization free energy at 298.15 K (kcal/mol): -1551.522905099