Molecule SMILES: CC(O)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.19674, 2.00432, 1.10239
Dipole moment mu (Debye): 3.3365
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1022.984
Zero-point vibrational energy (Hartree): 0.115786
Internal energy at 0 K (Hartree): -399.814492
Internal energy at 298.15 K (Hartree): -399.805429
Enthalpy at 298.15 K (Hartree): -399.804485
Free energy at 298.15 K (Hartree): -399.848983
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1484.499296318
Atomization energy at 298.15 K (kcal/mol): -1492.143610956
Atomization enthalpy at 298.15 K (kcal/mol): -1500.441162463
Atomization free energy at 298.15 K (kcal/mol): -1385.507241532