Molecule SMILES: C#Cc1cnc(nc1)O
Rotational constants A, B, C (GHz): 6.0286, 1.03923, 0.88642
Dipole moment mu (Debye): 1.9381
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1202.964
Zero-point vibrational energy (Hartree): 0.090751
Internal energy at 0 K (Hartree): -415.643454
Internal energy at 298.15 K (Hartree): -415.636275
Enthalpy at 298.15 K (Hartree): -415.635331
Free energy at 298.15 K (Hartree): -415.675164
Heat capacity at 298.15 K (cal/mol K): 27.282
Atomization energy at 0 K (kcal/mol): -1461.7376623611
Atomization energy at 298.15 K (kcal/mol): -1468.7877259761
Atomization enthalpy at 298.15 K (kcal/mol): -1475.898657964
Atomization free energy at 298.15 K (kcal/mol): -1371.8777460521