Molecule SMILES: OC(COCC=O)C#N
Rotational constants A, B, C (GHz): 3.56286, 0.6828, 0.59262
Dipole moment mu (Debye): 3.604
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1756.9216
Zero-point vibrational energy (Hartree): 0.120301
Internal energy at 0 K (Hartree): -475.013775
Internal energy at 298.15 K (Hartree): -475.00357
Enthalpy at 298.15 K (Hartree): -475.002626
Free energy at 298.15 K (Hartree): -475.050978
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1569.0272686541
Atomization energy at 298.15 K (kcal/mol): -1576.8435207581
Atomization enthalpy at 298.15 K (kcal/mol): -1585.7334407611
Atomization free energy at 298.15 K (kcal/mol): -1462.353876199