Molecule SMILES: O=C(C#N)C12CC1CO2
Rotational constants A, B, C (GHz): 2.9806, 1.44276, 1.07375
Dipole moment mu (Debye): 5.0293
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1069.5639
Zero-point vibrational energy (Hartree): 0.09985
Internal energy at 0 K (Hartree): -436.65472
Internal energy at 298.15 K (Hartree): -436.646895
Enthalpy at 298.15 K (Hartree): -436.645951
Free energy at 298.15 K (Hartree): -436.687762
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1480.735497336
Atomization energy at 298.15 K (kcal/mol): -1488.268742881
Atomization enthalpy at 298.15 K (kcal/mol): -1495.972670874
Atomization free energy at 298.15 K (kcal/mol): -1385.0780253761