Molecule SMILES: CC(CO)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.01638, 1.20904, 0.79444
Dipole moment mu (Debye): 2.9392
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1391.3802
Zero-point vibrational energy (Hartree): 0.144418
Internal energy at 0 K (Hartree): -439.099858
Internal energy at 298.15 K (Hartree): -439.089387
Enthalpy at 298.15 K (Hartree): -439.088443
Free energy at 298.15 K (Hartree): -439.136388
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1759.3783587501
Atomization energy at 298.15 K (kcal/mol): -1768.805426457
Atomization enthalpy at 298.15 K (kcal/mol): -1778.88133847
Atomization free energy at 298.15 K (kcal/mol): -1639.167714638