Molecule SMILES: CC(CC=O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.0047, 1.27104, 1.00188
Dipole moment mu (Debye): 2.1725
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1224.7386
Zero-point vibrational energy (Hartree): 0.119929
Internal energy at 0 K (Hartree): -437.912046
Internal energy at 298.15 K (Hartree): -437.901994
Enthalpy at 298.15 K (Hartree): -437.90105
Free energy at 298.15 K (Hartree): -437.948544
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1641.867258356
Atomization energy at 298.15 K (kcal/mol): -1649.780146846
Atomization enthalpy at 298.15 K (kcal/mol): -1658.6700668491
Atomization free energy at 298.15 K (kcal/mol): -1535.0074957281