Molecule SMILES: C#CCc1cnn[nH]1
Rotational constants A, B, C (GHz): 6.22982, 1.37928, 1.13711
Dipole moment mu (Debye): 4.6764
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 966.6649
Zero-point vibrational energy (Hartree): 0.096323
Internal energy at 0 K (Hartree): -357.60737
Internal energy at 298.15 K (Hartree): -357.600307
Enthalpy at 298.15 K (Hartree): -357.599363
Free energy at 298.15 K (Hartree): -357.640428
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1330.6717400581
Atomization energy at 298.15 K (kcal/mol): -1337.793967208
Atomization enthalpy at 298.15 K (kcal/mol): -1344.905526705
Atomization free energy at 298.15 K (kcal/mol): -1244.047260153