Molecule SMILES: CC1(O)C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.38189, 1.54429, 1.36551
Dipole moment mu (Debye): 4.3816
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1015.7957
Zero-point vibrational energy (Hartree): 0.122922
Internal energy at 0 K (Hartree): -437.82839
Internal energy at 298.15 K (Hartree): -437.820338
Enthalpy at 298.15 K (Hartree): -437.819394
Free energy at 298.15 K (Hartree): -437.860774
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1589.3723654521
Atomization energy at 298.15 K (kcal/mol): -1598.540271942
Atomization enthalpy at 298.15 K (kcal/mol): -1607.430191945
Atomization free energy at 298.15 K (kcal/mol): -1479.9310307981