Molecule SMILES: COCCC(=O)C#N
Rotational constants A, B, C (GHz): 6.57687, 0.82456, 0.74285
Dipole moment mu (Debye): 3.624
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1442.8761
Zero-point vibrational energy (Hartree): 0.116086
Internal energy at 0 K (Hartree): -399.805727
Internal energy at 298.15 K (Hartree): -399.796673
Enthalpy at 298.15 K (Hartree): -399.795728
Free energy at 298.15 K (Hartree): -399.840569
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1478.9991799331
Atomization energy at 298.15 K (kcal/mol): -1486.649142152
Atomization enthalpy at 298.15 K (kcal/mol): -1494.94606615
Atomization free energy at 298.15 K (kcal/mol): -1380.227380806