Molecule SMILES: O=CC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.29007, 1.5802, 1.0972
Dipole moment mu (Debye): 5.4857
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1064.931
Zero-point vibrational energy (Hartree): 0.09982
Internal energy at 0 K (Hartree): -436.64588
Internal energy at 298.15 K (Hartree): -436.63813
Enthalpy at 298.15 K (Hartree): -436.637186
Free energy at 298.15 K (Hartree): -436.678806
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1475.188317776
Atomization energy at 298.15 K (kcal/mol): -1482.768626496
Atomization enthalpy at 298.15 K (kcal/mol): -1490.472554489
Atomization free energy at 298.15 K (kcal/mol): -1379.4580547721