Molecule SMILES: COC(C#CC)C(N)=O
Rotational constants A, B, C (GHz): 2.17021, 1.02318, 0.80353
Dipole moment mu (Debye): 2.7514
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1505.6216
Zero-point vibrational energy (Hartree): 0.144186
Internal energy at 0 K (Hartree): -439.079872
Internal energy at 298.15 K (Hartree): -439.068809
Enthalpy at 298.15 K (Hartree): -439.067865
Free energy at 298.15 K (Hartree): -439.118496
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -1746.8369638761
Atomization energy at 298.15 K (kcal/mol): -1755.8925462551
Atomization enthalpy at 298.15 K (kcal/mol): -1765.968458268
Atomization free energy at 298.15 K (kcal/mol): -1627.94032361