Molecule SMILES: COC(C)C#CC(N)=O
Rotational constants A, B, C (GHz): 2.94112, 0.73739, 0.63366
Dipole moment mu (Debye): 3.1533
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1765.7267
Zero-point vibrational energy (Hartree): 0.144573
Internal energy at 0 K (Hartree): -439.078736
Internal energy at 298.15 K (Hartree): -439.067856
Enthalpy at 298.15 K (Hartree): -439.066912
Free energy at 298.15 K (Hartree): -439.11652
Heat capacity at 298.15 K (cal/mol K): 36.957
Atomization energy at 0 K (kcal/mol): -1746.1241136521
Atomization energy at 298.15 K (kcal/mol): -1755.2945301781
Atomization enthalpy at 298.15 K (kcal/mol): -1765.370442191
Atomization free energy at 298.15 K (kcal/mol): -1626.700365826