Molecule SMILES: C#Cc1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 2.39617, 1.57222, 0.94933
Dipole moment mu (Debye): 1.0949
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1130.0139
Zero-point vibrational energy (Hartree): 0.089942
Internal energy at 0 K (Hartree): -415.632241
Internal energy at 298.15 K (Hartree): -415.624669
Enthalpy at 298.15 K (Hartree): -415.623725
Free energy at 298.15 K (Hartree): -415.664576
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1454.7014039441
Atomization energy at 298.15 K (kcal/mol): -1461.504856522
Atomization enthalpy at 298.15 K (kcal/mol): -1468.61578851
Atomization free energy at 298.15 K (kcal/mol): -1365.2336807601