Molecule SMILES: CC(C=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.02451, 1.28548, 1.08801
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1198.2108
Zero-point vibrational energy (Hartree): 0.120569
Internal energy at 0 K (Hartree): -437.926379
Internal energy at 298.15 K (Hartree): -437.916545
Enthalpy at 298.15 K (Hartree): -437.9156
Free energy at 298.15 K (Hartree): -437.962725
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1650.8613448531
Atomization energy at 298.15 K (kcal/mol): -1658.911030305
Atomization enthalpy at 298.15 K (kcal/mol): -1667.800322799
Atomization free energy at 298.15 K (kcal/mol): -1543.906200857