Molecule SMILES: c1c(cn[nH]1)C#CC=O
Rotational constants A, B, C (GHz): 8.06715, 0.65399, 0.60495
Dipole moment mu (Debye): 3.9264
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1682.61
Zero-point vibrational energy (Hartree): 0.090545
Internal energy at 0 K (Hartree): -415.609233
Internal energy at 298.15 K (Hartree): -415.60143
Enthalpy at 298.15 K (Hartree): -415.600486
Free energy at 298.15 K (Hartree): -415.642815
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1440.2636768721
Atomization energy at 298.15 K (kcal/mol): -1446.9221748711
Atomization enthalpy at 298.15 K (kcal/mol): -1454.033106859
Atomization free energy at 298.15 K (kcal/mol): -1351.578457411