Molecule SMILES: CC(C#N)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.63564, 0.98678, 0.90261
Dipole moment mu (Debye): 4.9073
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1309.1987
Zero-point vibrational energy (Hartree): 0.146395
Internal energy at 0 K (Hartree): -439.073957
Internal energy at 298.15 K (Hartree): -439.064633
Enthalpy at 298.15 K (Hartree): -439.063689
Free energy at 298.15 K (Hartree): -439.108398
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1743.1252481411
Atomization energy at 298.15 K (kcal/mol): -1753.2720686711
Atomization enthalpy at 298.15 K (kcal/mol): -1763.347980684
Atomization free energy at 298.15 K (kcal/mol): -1621.603737728