Molecule SMILES: COCC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.545, 1.00062, 0.74219
Dipole moment mu (Debye): 1.5055
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1515.3409
Zero-point vibrational energy (Hartree): 0.143981
Internal energy at 0 K (Hartree): -439.099906
Internal energy at 298.15 K (Hartree): -439.089462
Enthalpy at 298.15 K (Hartree): -439.088517
Free energy at 298.15 K (Hartree): -439.13677
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -1759.408479182
Atomization energy at 298.15 K (kcal/mol): -1768.8524896321
Atomization enthalpy at 298.15 K (kcal/mol): -1778.9277741361
Atomization free energy at 298.15 K (kcal/mol): -1639.407423076