Molecule SMILES: CCC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.17169, 1.2006, 0.82513
Dipole moment mu (Debye): 4.0198
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1371.8469
Zero-point vibrational energy (Hartree): 0.144271
Internal energy at 0 K (Hartree): -439.099577
Internal energy at 298.15 K (Hartree): -439.089151
Enthalpy at 298.15 K (Hartree): -439.088207
Free energy at 298.15 K (Hartree): -439.13603
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1759.2020287211
Atomization energy at 298.15 K (kcal/mol): -1768.657334333
Atomization enthalpy at 298.15 K (kcal/mol): -1778.7332463461
Atomization free energy at 298.15 K (kcal/mol): -1638.943066416