Molecule SMILES: c1c[nH]nc1C#CC=O
Rotational constants A, B, C (GHz): 8.00361, 0.66918, 0.61754
Dipole moment mu (Debye): 6.5167
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1660.91
Zero-point vibrational energy (Hartree): 0.090392
Internal energy at 0 K (Hartree): -415.605959
Internal energy at 298.15 K (Hartree): -415.598159
Enthalpy at 298.15 K (Hartree): -415.597215
Free energy at 298.15 K (Hartree): -415.639591
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1438.209212406
Atomization energy at 298.15 K (kcal/mol): -1444.869592932
Atomization enthalpy at 298.15 K (kcal/mol): -1451.98052492
Atomization free energy at 298.15 K (kcal/mol): -1349.5553683951