Molecule SMILES: C(C(CO)C#N)O
Rotational constants A, B, C (GHz): 3.67743, 1.90856, 1.33472
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 53.65
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 858.9367
Zero-point vibrational energy (Hartree): 0.112585
Internal energy at 0 K (Hartree): -361.714817
Internal energy at 298.15 K (Hartree): -361.706789
Enthalpy at 298.15 K (Hartree): -361.705844
Free energy at 298.15 K (Hartree): -361.747353
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1325.800387691
Atomization energy at 298.15 K (kcal/mol): -1333.2049938911
Atomization enthalpy at 298.15 K (kcal/mol): -1340.909549393
Atomization free energy at 298.15 K (kcal/mol): -1234.708671215