Molecule SMILES: c1cn[nH]c1C#CC=O
Rotational constants A, B, C (GHz): 8.13863, 0.66527, 0.615
Dipole moment mu (Debye): 2.377
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1662.236
Zero-point vibrational energy (Hartree): 0.090457
Internal energy at 0 K (Hartree): -415.60785
Internal energy at 298.15 K (Hartree): -415.600039
Enthalpy at 298.15 K (Hartree): -415.599095
Free energy at 298.15 K (Hartree): -415.641425
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1439.3958319251
Atomization energy at 298.15 K (kcal/mol): -1446.0493098521
Atomization enthalpy at 298.15 K (kcal/mol): -1453.16024184
Atomization free energy at 298.15 K (kcal/mol): -1350.7062199011