Molecule SMILES: CC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.8867, 2.10964, 1.45031
Dipole moment mu (Debye): 3.9552
Isotropic polarizability alpha (Bohr^3): 54.07
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 806.9968
Zero-point vibrational energy (Hartree): 0.111283
Internal energy at 0 K (Hartree): -361.716705
Internal energy at 298.15 K (Hartree): -361.708538
Enthalpy at 298.15 K (Hartree): -361.707594
Free energy at 298.15 K (Hartree): -361.748927
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1326.985124683
Atomization energy at 298.15 K (kcal/mol): -1334.302507132
Atomization enthalpy at 298.15 K (kcal/mol): -1342.007690143
Atomization free energy at 298.15 K (kcal/mol): -1235.696370381