Molecule SMILES: O=CC12OC1CC2C#N
Rotational constants A, B, C (GHz): 2.24911, 1.56361, 1.14543
Dipole moment mu (Debye): 5.3425
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1060.4247
Zero-point vibrational energy (Hartree): 0.09959
Internal energy at 0 K (Hartree): -436.664073
Internal energy at 298.15 K (Hartree): -436.656223
Enthalpy at 298.15 K (Hartree): -436.655279
Free energy at 298.15 K (Hartree): -436.696981
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1486.604589013
Atomization energy at 298.15 K (kcal/mol): -1494.1221468331
Atomization enthalpy at 298.15 K (kcal/mol): -1501.826074826
Atomization free energy at 298.15 K (kcal/mol): -1390.863030847