Molecule SMILES: CC(O)C(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.33117, 1.2169, 0.93854
Dipole moment mu (Debye): 3.4762
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1289.0955
Zero-point vibrational energy (Hartree): 0.14458
Internal energy at 0 K (Hartree): -439.118356
Internal energy at 298.15 K (Hartree): -439.10811
Enthalpy at 298.15 K (Hartree): -439.107166
Free energy at 298.15 K (Hartree): -439.154229
Heat capacity at 298.15 K (cal/mol K): 35.981
Atomization energy at 0 K (kcal/mol): -1770.9860202321
Atomization energy at 298.15 K (kcal/mol): -1780.554277464
Atomization enthalpy at 298.15 K (kcal/mol): -1790.630189477
Atomization free energy at 298.15 K (kcal/mol): -1650.363102707