Molecule SMILES: CC1OC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.42606, 1.28483, 1.0854
Dipole moment mu (Debye): 3.4811
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1117.3629
Zero-point vibrational energy (Hartree): 0.123528
Internal energy at 0 K (Hartree): -437.879419
Internal energy at 298.15 K (Hartree): -437.87147
Enthalpy at 298.15 K (Hartree): -437.870526
Free energy at 298.15 K (Hartree): -437.911968
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1621.3935222131
Atomization energy at 298.15 K (kcal/mol): -1630.6260621301
Atomization enthalpy at 298.15 K (kcal/mol): -1639.515982133
Atomization free energy at 298.15 K (kcal/mol): -1512.0557265441