Molecule SMILES: CCC(O)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.99562, 1.19189, 0.89282
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1357.0683
Zero-point vibrational energy (Hartree): 0.144385
Internal energy at 0 K (Hartree): -439.106895
Internal energy at 298.15 K (Hartree): -439.096531
Enthalpy at 298.15 K (Hartree): -439.095587
Free energy at 298.15 K (Hartree): -439.14333
Heat capacity at 298.15 K (cal/mol K): 35.658
Atomization energy at 0 K (kcal/mol): -1763.7941395831
Atomization energy at 298.15 K (kcal/mol): -1773.2883507531
Atomization enthalpy at 298.15 K (kcal/mol): -1783.364262766
Atomization free energy at 298.15 K (kcal/mol): -1643.523882116