Molecule SMILES: OCCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.68359, 0.90874, 0.72353
Dipole moment mu (Debye): 4.2035
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1501.9088
Zero-point vibrational energy (Hartree): 0.121171
Internal energy at 0 K (Hartree): -475.034976
Internal energy at 298.15 K (Hartree): -475.02498
Enthalpy at 298.15 K (Hartree): -475.024036
Free energy at 298.15 K (Hartree): -475.071512
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1582.3310869631
Atomization energy at 298.15 K (kcal/mol): -1590.278488448
Atomization enthalpy at 298.15 K (kcal/mol): -1599.168408451
Atomization free energy at 298.15 K (kcal/mol): -1475.239146005