Molecule SMILES: OCCC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.40224, 0.96185, 0.72809
Dipole moment mu (Debye): 2.8776
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1479.9927
Zero-point vibrational energy (Hartree): 0.121142
Internal energy at 0 K (Hartree): -475.028162
Internal energy at 298.15 K (Hartree): -475.018096
Enthalpy at 298.15 K (Hartree): -475.017152
Free energy at 298.15 K (Hartree): -475.064244
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -1578.0552406371
Atomization energy at 298.15 K (kcal/mol): -1585.958716492
Atomization enthalpy at 298.15 K (kcal/mol): -1594.848636495
Atomization free energy at 298.15 K (kcal/mol): -1470.678410593