Molecule SMILES: CC#Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 9.4139, 0.99803, 0.90748
Dipole moment mu (Debye): 5.2223
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1213.4727
Zero-point vibrational energy (Hartree): 0.096526
Internal energy at 0 K (Hartree): -357.625129
Internal energy at 298.15 K (Hartree): -357.617688
Enthalpy at 298.15 K (Hartree): -357.616744
Free energy at 298.15 K (Hartree): -357.658722
Heat capacity at 298.15 K (cal/mol K): 25.36
Atomization energy at 0 K (kcal/mol): -1341.8156723891
Atomization energy at 298.15 K (kcal/mol): -1348.700701137
Atomization enthalpy at 298.15 K (kcal/mol): -1355.812260634
Atomization free energy at 298.15 K (kcal/mol): -1255.5269097991