Molecule SMILES: C1C(CO1)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.33676, 1.32061, 1.04802
Dipole moment mu (Debye): 4.0031
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1158.1244
Zero-point vibrational energy (Hartree): 0.122456
Internal energy at 0 K (Hartree): -437.877221
Internal energy at 298.15 K (Hartree): -437.868205
Enthalpy at 298.15 K (Hartree): -437.867261
Free energy at 298.15 K (Hartree): -437.912866
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1620.0142574311
Atomization energy at 298.15 K (kcal/mol): -1628.577245245
Atomization enthalpy at 298.15 K (kcal/mol): -1637.467165248
Atomization free energy at 298.15 K (kcal/mol): -1512.6192296261