Molecule SMILES: OC(CC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 2.66187, 0.96093, 0.85517
Dipole moment mu (Debye): 3.0692
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.1143
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1340.7198
Zero-point vibrational energy (Hartree): 0.097327
Internal energy at 0 K (Hartree): -473.839064
Internal energy at 298.15 K (Hartree): -473.829573
Enthalpy at 298.15 K (Hartree): -473.828629
Free energy at 298.15 K (Hartree): -473.875017
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1459.7371636691
Atomization energy at 298.15 K (kcal/mol): -1466.224351711
Atomization enthalpy at 298.15 K (kcal/mol): -1473.928279704
Atomization free energy at 298.15 K (kcal/mol): -1365.650346736