Molecule SMILES: COC(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.67118, 1.57746, 1.22931
Dipole moment mu (Debye): 4.4289
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1042.6733
Zero-point vibrational energy (Hartree): 0.139837
Internal energy at 0 K (Hartree): -400.998801
Internal energy at 298.15 K (Hartree): -400.989395
Enthalpy at 298.15 K (Hartree): -400.988451
Free energy at 298.15 K (Hartree): -401.033252
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1599.8122326851
Atomization energy at 298.15 K (kcal/mol): -1609.018417224
Atomization enthalpy at 298.15 K (kcal/mol): -1618.501960741
Atomization free energy at 298.15 K (kcal/mol): -1487.424115767