Molecule SMILES: C#Cc1cncc(n1)O
Rotational constants A, B, C (GHz): 3.51061, 1.28652, 0.9415
Dipole moment mu (Debye): 1.3669
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1143.1546
Zero-point vibrational energy (Hartree): 0.090211
Internal energy at 0 K (Hartree): -415.631769
Internal energy at 298.15 K (Hartree): -415.624571
Enthalpy at 298.15 K (Hartree): -415.623627
Free energy at 298.15 K (Hartree): -415.663463
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1454.405219696
Atomization energy at 298.15 K (kcal/mol): -1461.4433606401
Atomization enthalpy at 298.15 K (kcal/mol): -1468.554292628
Atomization free energy at 298.15 K (kcal/mol): -1364.535263243