Molecule SMILES: CC#Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 9.30771, 1.00205, 0.9098
Dipole moment mu (Debye): 4.2116
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1214.6319
Zero-point vibrational energy (Hartree): 0.096379
Internal energy at 0 K (Hartree): -357.622798
Internal energy at 298.15 K (Hartree): -357.615354
Enthalpy at 298.15 K (Hartree): -357.61441
Free energy at 298.15 K (Hartree): -357.656672
Heat capacity at 298.15 K (cal/mol K): 25.448
Atomization energy at 0 K (kcal/mol): -1340.35294891
Atomization energy at 298.15 K (kcal/mol): -1347.2360951311
Atomization enthalpy at 298.15 K (kcal/mol): -1354.347654628
Atomization free energy at 298.15 K (kcal/mol): -1254.2405163491