Molecule SMILES: C#Cc1ncc(nn1)O
Rotational constants A, B, C (GHz): 6.12004, 1.07164, 0.91196
Dipole moment mu (Debye): 1.5199
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1163.9736
Zero-point vibrational energy (Hartree): 0.077561
Internal energy at 0 K (Hartree): -431.645639
Internal energy at 298.15 K (Hartree): -431.6385
Enthalpy at 298.15 K (Hartree): -431.637556
Free energy at 298.15 K (Hartree): -431.677351
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1314.504598182
Atomization energy at 298.15 K (kcal/mol): -1320.690581904
Atomization enthalpy at 298.15 K (kcal/mol): -1327.208517887
Atomization free energy at 298.15 K (kcal/mol): -1231.023310858