Molecule SMILES: CC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 3.73955, 1.17062, 1.06193
Dipole moment mu (Debye): 3.9493
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1131.769
Zero-point vibrational energy (Hartree): 0.139996
Internal energy at 0 K (Hartree): -401.001805
Internal energy at 298.15 K (Hartree): -400.992276
Enthalpy at 298.15 K (Hartree): -400.991331
Free energy at 298.15 K (Hartree): -401.036126
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1601.6972697211
Atomization energy at 298.15 K (kcal/mol): -1610.826270653
Atomization enthalpy at 298.15 K (kcal/mol): -1620.309186661
Atomization free energy at 298.15 K (kcal/mol): -1489.227576633