Molecule SMILES: CC(C)(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.49353, 1.09243, 0.9612
Dipole moment mu (Debye): 4.0361
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1315.5447
Zero-point vibrational energy (Hartree): 0.16846
Internal energy at 0 K (Hartree): -440.29391
Internal energy at 298.15 K (Hartree): -440.283361
Enthalpy at 298.15 K (Hartree): -440.282417
Free energy at 298.15 K (Hartree): -440.329153
Heat capacity at 298.15 K (cal/mol K): 38.669
Atomization energy at 0 K (kcal/mol): -1880.805115304
Atomization energy at 298.15 K (kcal/mol): -1891.9603427971
Atomization enthalpy at 298.15 K (kcal/mol): -1903.2222468201
Atomization free energy at 298.15 K (kcal/mol): -1746.4159053371