Molecule SMILES: C#Cc1cnc(o1)C=O
Rotational constants A, B, C (GHz): 6.32402, 0.93226, 0.81249
Dipole moment mu (Debye): 4.424
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1286.0184
Zero-point vibrational energy (Hartree): 0.076594
Internal energy at 0 K (Hartree): -435.48903
Internal energy at 298.15 K (Hartree): -435.481511
Enthalpy at 298.15 K (Hartree): -435.480567
Free energy at 298.15 K (Hartree): -435.521423
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1377.1061510401
Atomization energy at 298.15 K (kcal/mol): -1383.0543088511
Atomization enthalpy at 298.15 K (kcal/mol): -1389.572244834
Atomization free energy at 298.15 K (kcal/mol): -1294.4123875111