Molecule SMILES: CC(COCC#N)C=O
Rotational constants A, B, C (GHz): 2.85001, 0.78384, 0.74404
Dipole moment mu (Debye): 3.8664
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1577.6207
Zero-point vibrational energy (Hartree): 0.144536
Internal energy at 0 K (Hartree): -439.094954
Internal energy at 298.15 K (Hartree): -439.084764
Enthalpy at 298.15 K (Hartree): -439.08382
Free energy at 298.15 K (Hartree): -439.131734
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1756.301054614
Atomization energy at 298.15 K (kcal/mol): -1765.90445235
Atomization enthalpy at 298.15 K (kcal/mol): -1775.980364363
Atomization free energy at 298.15 K (kcal/mol): -1636.247287752