Molecule SMILES: C(COC(=O)CC#N)O
Rotational constants A, B, C (GHz): 2.06251, 1.17056, 0.78185
Dipole moment mu (Debye): 2.874
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1399.7785
Zero-point vibrational energy (Hartree): 0.122284
Internal energy at 0 K (Hartree): -475.060667
Internal energy at 298.15 K (Hartree): -475.050929
Enthalpy at 298.15 K (Hartree): -475.049985
Free energy at 298.15 K (Hartree): -475.097757
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1598.4524206821
Atomization energy at 298.15 K (kcal/mol): -1606.561719489
Atomization enthalpy at 298.15 K (kcal/mol): -1615.451639492
Atomization free energy at 298.15 K (kcal/mol): -1491.70811971