Molecule SMILES: CC(=O)C(=O)CCC#N
Rotational constants A, B, C (GHz): 4.36656, 0.7295, 0.63226
Dipole moment mu (Debye): 4.2157
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1667.9635
Zero-point vibrational energy (Hartree): 0.120629
Internal energy at 0 K (Hartree): -437.936383
Internal energy at 298.15 K (Hartree): -437.926323
Enthalpy at 298.15 K (Hartree): -437.925378
Free energy at 298.15 K (Hartree): -437.973455
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1657.1389448891
Atomization energy at 298.15 K (kcal/mol): -1665.046813307
Atomization enthalpy at 298.15 K (kcal/mol): -1673.936105801
Atomization free energy at 298.15 K (kcal/mol): -1550.639372427