Molecule SMILES: CC(C)(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.62269, 1.17555, 1.03003
Dipole moment mu (Debye): 1.9147
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1209.877
Zero-point vibrational energy (Hartree): 0.1437
Internal energy at 0 K (Hartree): -439.103264
Internal energy at 298.15 K (Hartree): -439.092854
Enthalpy at 298.15 K (Hartree): -439.091909
Free energy at 298.15 K (Hartree): -439.138785
Heat capacity at 298.15 K (cal/mol K): 36.815
Atomization energy at 0 K (kcal/mol): -1761.5156544041
Atomization energy at 298.15 K (kcal/mol): -1770.98100016
Atomization enthalpy at 298.15 K (kcal/mol): -1781.056284664
Atomization free energy at 298.15 K (kcal/mol): -1640.671853711