Molecule SMILES: CC(CO)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.58781, 1.04821, 0.89907
Dipole moment mu (Debye): 2.3154
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1327.1968
Zero-point vibrational energy (Hartree): 0.144366
Internal energy at 0 K (Hartree): -439.104431
Internal energy at 298.15 K (Hartree): -439.094146
Enthalpy at 298.15 K (Hartree): -439.093202
Free energy at 298.15 K (Hartree): -439.140239
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1762.247957407
Atomization energy at 298.15 K (kcal/mol): -1771.7917417881
Atomization enthalpy at 298.15 K (kcal/mol): -1781.867653801
Atomization free energy at 298.15 K (kcal/mol): -1641.584251797