Molecule SMILES: CC(C)(C(=O)C#N)O
Rotational constants A, B, C (GHz): 2.96384, 1.72165, 1.41942
Dipole moment mu (Debye): 3.3339
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 921.2934
Zero-point vibrational energy (Hartree): 0.115012
Internal energy at 0 K (Hartree): -399.82246
Internal energy at 298.15 K (Hartree): -399.813279
Enthalpy at 298.15 K (Hartree): -399.812335
Free energy at 298.15 K (Hartree): -399.856441
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1489.49928803
Atomization energy at 298.15 K (kcal/mol): -1497.069556606
Atomization enthalpy at 298.15 K (kcal/mol): -1505.3671081131
Atomization free energy at 298.15 K (kcal/mol): -1390.187203654