Molecule SMILES: CCc1conc1C#C
Rotational constants A, B, C (GHz): 1.96148, 1.74162, 0.9861
Dipole moment mu (Debye): 3.2993
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1177.5656
Zero-point vibrational energy (Hartree): 0.123374
Internal energy at 0 K (Hartree): -400.716891
Internal energy at 298.15 K (Hartree): -400.708395
Enthalpy at 298.15 K (Hartree): -400.70745
Free energy at 298.15 K (Hartree): -400.75052
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1656.081592224
Atomization energy at 298.15 K (kcal/mol): -1664.971512227
Atomization enthalpy at 298.15 K (kcal/mol): -1673.860804721
Atomization free energy at 298.15 K (kcal/mol): -1547.677529947