Molecule SMILES: CC(CC=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.5042, 0.96152, 0.73066
Dipole moment mu (Debye): 3.7221
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1531.0669
Zero-point vibrational energy (Hartree): 0.167988
Internal energy at 0 K (Hartree): -403.182056
Internal energy at 298.15 K (Hartree): -403.171492
Enthalpy at 298.15 K (Hartree): -403.170547
Free energy at 298.15 K (Hartree): -403.218671
Heat capacity at 298.15 K (cal/mol K): 36.87
Atomization energy at 0 K (kcal/mol): -1947.2915763811
Atomization energy at 298.15 K (kcal/mol): -1958.438018748
Atomization enthalpy at 298.15 K (kcal/mol): -1969.699295262
Atomization free energy at 298.15 K (kcal/mol): -1814.019332434