Molecule SMILES: O=CC1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.21317, 1.78052, 1.24387
Dipole moment mu (Debye): 5.2161
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 991.5182
Zero-point vibrational energy (Hartree): 0.099474
Internal energy at 0 K (Hartree): -436.648321
Internal energy at 298.15 K (Hartree): -436.640482
Enthalpy at 298.15 K (Hartree): -436.639537
Free energy at 298.15 K (Hartree): -436.681663
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1476.7200672451
Atomization energy at 298.15 K (kcal/mol): -1484.244527664
Atomization enthalpy at 298.15 K (kcal/mol): -1491.947828148
Atomization free energy at 298.15 K (kcal/mol): -1381.250847985