Molecule SMILES: CC#Cc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.71688, 0.97751, 0.77772
Dipole moment mu (Debye): 0.7228
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1402.4814
Zero-point vibrational energy (Hartree): 0.101511
Internal energy at 0 K (Hartree): -432.851149
Internal energy at 298.15 K (Hartree): -432.842588
Enthalpy at 298.15 K (Hartree): -432.841644
Free energy at 298.15 K (Hartree): -432.88605
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1443.121352858
Atomization energy at 298.15 K (kcal/mol): -1450.19212427
Atomization enthalpy at 298.15 K (kcal/mol): -1457.896052263
Atomization free energy at 298.15 K (kcal/mol): -1348.2702299631