Molecule SMILES: CC(CC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 2.96541, 0.87927, 0.75157
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1470.4352
Zero-point vibrational energy (Hartree): 0.121038
Internal energy at 0 K (Hartree): -437.92167
Internal energy at 298.15 K (Hartree): -437.911941
Enthalpy at 298.15 K (Hartree): -437.910997
Free energy at 298.15 K (Hartree): -437.957583
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1647.9064049721
Atomization energy at 298.15 K (kcal/mol): -1656.021978869
Atomization enthalpy at 298.15 K (kcal/mol): -1664.9118988721
Atomization free energy at 298.15 K (kcal/mol): -1540.679549579