Molecule SMILES: C#Cc1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.49983, 1.2817, 0.93814
Dipole moment mu (Debye): 4.034
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1142.812
Zero-point vibrational energy (Hartree): 0.090363
Internal energy at 0 K (Hartree): -415.631432
Internal energy at 298.15 K (Hartree): -415.624155
Enthalpy at 298.15 K (Hartree): -415.623211
Free energy at 298.15 K (Hartree): -415.663296
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1454.193749163
Atomization energy at 298.15 K (kcal/mol): -1461.182316896
Atomization enthalpy at 298.15 K (kcal/mol): -1468.293248884
Atomization free energy at 298.15 K (kcal/mol): -1364.43046924