Molecule SMILES: CC(C)(C#CC(=O)N)O
Rotational constants A, B, C (GHz): 3.35872, 0.71787, 0.67874
Dipole moment mu (Debye): 3.4168
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1714.4163
Zero-point vibrational energy (Hartree): 0.143506
Internal energy at 0 K (Hartree): -439.0908
Internal energy at 298.15 K (Hartree): -439.079611
Enthalpy at 298.15 K (Hartree): -439.078667
Free energy at 298.15 K (Hartree): -439.128578
Heat capacity at 298.15 K (cal/mol K): 38.743
Atomization energy at 0 K (kcal/mol): -1753.6943822281
Atomization energy at 298.15 K (kcal/mol): -1762.670898473
Atomization enthalpy at 298.15 K (kcal/mol): -1772.746810486
Atomization free energy at 298.15 K (kcal/mol): -1634.2668693481