Molecule SMILES: CC(CO)C#CC(N)=O
Rotational constants A, B, C (GHz): 4.00874, 0.61307, 0.55283
Dipole moment mu (Debye): 2.6024
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1949.8795
Zero-point vibrational energy (Hartree): 0.144843
Internal energy at 0 K (Hartree): -439.087322
Internal energy at 298.15 K (Hartree): -439.076164
Enthalpy at 298.15 K (Hartree): -439.07522
Free energy at 298.15 K (Hartree): -439.126128
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -1751.5119059261
Atomization energy at 298.15 K (kcal/mol): -1760.50787495
Atomization enthalpy at 298.15 K (kcal/mol): -1770.583786963
Atomization free energy at 298.15 K (kcal/mol): -1632.729472298