Molecule SMILES: CC#CC(=O)OC=N
Rotational constants A, B, C (GHz): 5.76925, 0.90537, 0.7864
Dipole moment mu (Debye): 2.168
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1385.7074
Zero-point vibrational energy (Hartree): 0.092989
Internal energy at 0 K (Hartree): -398.601974
Internal energy at 298.15 K (Hartree): -398.593132
Enthalpy at 298.15 K (Hartree): -398.592188
Free energy at 298.15 K (Hartree): -398.639645
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1351.48495857
Atomization energy at 298.15 K (kcal/mol): -1357.4908472091
Atomization enthalpy at 298.15 K (kcal/mol): -1364.6024067061
Atomization free energy at 298.15 K (kcal/mol): -1267.859344176