Molecule SMILES: CC(C)(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.62946, 1.10951, 0.97056
Dipole moment mu (Debye): 6.7428
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1281.6111
Zero-point vibrational energy (Hartree): 0.143698
Internal energy at 0 K (Hartree): -439.10288
Internal energy at 298.15 K (Hartree): -439.092397
Enthalpy at 298.15 K (Hartree): -439.091453
Free energy at 298.15 K (Hartree): -439.138549
Heat capacity at 298.15 K (cal/mol K): 36.955
Atomization energy at 0 K (kcal/mol): -1761.2746909481
Atomization energy at 298.15 K (kcal/mol): -1770.6942285471
Atomization enthalpy at 298.15 K (kcal/mol): -1780.77014056
Atomization free energy at 298.15 K (kcal/mol): -1640.523761587