Molecule SMILES: C#CCCc1cnc[nH]1
Rotational constants A, B, C (GHz): 6.76247, 0.71717, 0.67978
Dipole moment mu (Debye): 3.2334
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1600.8429
Zero-point vibrational energy (Hartree): 0.136873
Internal energy at 0 K (Hartree): -380.877891
Internal energy at 298.15 K (Hartree): -380.86932
Enthalpy at 298.15 K (Hartree): -380.868376
Free energy at 298.15 K (Hartree): -380.912194
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1744.839602729
Atomization energy at 298.15 K (kcal/mol): -1754.5710123011
Atomization enthalpy at 298.15 K (kcal/mol): -1764.053928309
Atomization free energy at 298.15 K (kcal/mol): -1630.1209173851