Molecule SMILES: COCC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.13906, 1.15772, 0.85865
Dipole moment mu (Debye): 2.3935
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1391.0042
Zero-point vibrational energy (Hartree): 0.144415
Internal energy at 0 K (Hartree): -439.069686
Internal energy at 298.15 K (Hartree): -439.059078
Enthalpy at 298.15 K (Hartree): -439.058134
Free energy at 298.15 K (Hartree): -439.10687
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1740.4451572021
Atomization energy at 298.15 K (kcal/mol): -1749.7862561761
Atomization enthalpy at 298.15 K (kcal/mol): -1759.862168189
Atomization free energy at 298.15 K (kcal/mol): -1620.6449039761