Molecule SMILES: CCc1c(cn[nH]1)C#C
Rotational constants A, B, C (GHz): 1.85525, 1.76892, 0.97038
Dipole moment mu (Debye): 2.7198
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1210.214
Zero-point vibrational energy (Hartree): 0.136511
Internal energy at 0 K (Hartree): -380.873688
Internal energy at 298.15 K (Hartree): -380.864892
Enthalpy at 298.15 K (Hartree): -380.863948
Free energy at 298.15 K (Hartree): -380.90818
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1742.202182402
Atomization energy at 298.15 K (kcal/mol): -1751.7924024491
Atomization enthalpy at 298.15 K (kcal/mol): -1761.275318457
Atomization free energy at 298.15 K (kcal/mol): -1627.6020962591