Molecule SMILES: CC(C#N)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.41566, 1.36335, 1.08795
Dipole moment mu (Debye): 2.3432
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1133.5856
Zero-point vibrational energy (Hartree): 0.121677
Internal energy at 0 K (Hartree): -437.886518
Internal energy at 298.15 K (Hartree): -437.877403
Enthalpy at 298.15 K (Hartree): -437.876459
Free energy at 298.15 K (Hartree): -437.920836
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1625.8482086041
Atomization energy at 298.15 K (kcal/mol): -1634.3490730271
Atomization enthalpy at 298.15 K (kcal/mol): -1643.23899303
Atomization free energy at 298.15 K (kcal/mol): -1517.620476356