Molecule SMILES: C#CCc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.38838, 1.32897, 1.11052
Dipole moment mu (Debye): 0.4378
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 987.6661
Zero-point vibrational energy (Hartree): 0.096816
Internal energy at 0 K (Hartree): -357.613139
Internal energy at 298.15 K (Hartree): -357.606068
Enthalpy at 298.15 K (Hartree): -357.605124
Free energy at 298.15 K (Hartree): -357.646475
Heat capacity at 298.15 K (cal/mol K): 25.175
Atomization energy at 0 K (kcal/mol): -1334.291839479
Atomization energy at 298.15 K (kcal/mol): -1341.409046557
Atomization enthalpy at 298.15 K (kcal/mol): -1348.520606054
Atomization free energy at 298.15 K (kcal/mol): -1247.8418070761