Molecule SMILES: c1cnoc1C#CC=O
Rotational constants A, B, C (GHz): 8.33207, 0.67099, 0.62098
Dipole moment mu (Debye): 1.9841
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1634.1897
Zero-point vibrational energy (Hartree): 0.077047
Internal energy at 0 K (Hartree): -435.453836
Internal energy at 298.15 K (Hartree): -435.446159
Enthalpy at 298.15 K (Hartree): -435.445215
Free energy at 298.15 K (Hartree): -435.48746
Heat capacity at 298.15 K (cal/mol K): 26.056
Atomization energy at 0 K (kcal/mol): -1355.0215992941
Atomization energy at 298.15 K (kcal/mol): -1360.8706106831
Atomization enthalpy at 298.15 K (kcal/mol): -1367.388546666
Atomization free energy at 298.15 K (kcal/mol): -1273.100299344