Molecule SMILES: C#CC(=NO)CC=O
Rotational constants A, B, C (GHz): 3.32752, 1.32031, 1.0106
Dipole moment mu (Debye): 2.3826
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1090.1851
Zero-point vibrational energy (Hartree): 0.091529
Internal energy at 0 K (Hartree): -398.527244
Internal energy at 298.15 K (Hartree): -398.518642
Enthalpy at 298.15 K (Hartree): -398.517698
Free energy at 298.15 K (Hartree): -398.561461
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1304.591211
Atomization energy at 298.15 K (kcal/mol): -1310.747701799
Atomization enthalpy at 298.15 K (kcal/mol): -1317.859261296
Atomization free energy at 298.15 K (kcal/mol): -1218.79818052