Molecule SMILES: OC1C(CC#N)C1C=O
Rotational constants A, B, C (GHz): 3.18073, 0.91359, 0.80779
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1384.9128
Zero-point vibrational energy (Hartree): 0.122597
Internal energy at 0 K (Hartree): -437.884689
Internal energy at 298.15 K (Hartree): -437.87556
Enthalpy at 298.15 K (Hartree): -437.874616
Free energy at 298.15 K (Hartree): -437.919533
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1624.700494643
Atomization energy at 298.15 K (kcal/mol): -1633.1925739401
Atomization enthalpy at 298.15 K (kcal/mol): -1642.082493943
Atomization free energy at 298.15 K (kcal/mol): -1516.8028321291