Molecule SMILES: CC(=O)CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.07229, 1.1085, 0.8438
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1381.0799
Zero-point vibrational energy (Hartree): 0.120376
Internal energy at 0 K (Hartree): -437.928442
Internal energy at 298.15 K (Hartree): -437.918571
Enthalpy at 298.15 K (Hartree): -437.917627
Free energy at 298.15 K (Hartree): -437.965077
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1652.1558959201
Atomization energy at 298.15 K (kcal/mol): -1660.1823635391
Atomization enthalpy at 298.15 K (kcal/mol): -1669.072283542
Atomization free energy at 298.15 K (kcal/mol): -1545.382102025