Molecule SMILES: Cc1c(cnn1C)C#C
Rotational constants A, B, C (GHz): 3.34, 1.28608, 0.93949
Dipole moment mu (Debye): 2.8
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1220.2806
Zero-point vibrational energy (Hartree): 0.135275
Internal energy at 0 K (Hartree): -380.874579
Internal energy at 298.15 K (Hartree): -380.865381
Enthalpy at 298.15 K (Hartree): -380.864436
Free energy at 298.15 K (Hartree): -380.908871
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1742.761292921
Atomization energy at 298.15 K (kcal/mol): -1752.09925435
Atomization enthalpy at 298.15 K (kcal/mol): -1761.581542849
Atomization free energy at 298.15 K (kcal/mol): -1628.035704978