Molecule SMILES: CC1(O)C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.4797, 1.44202, 1.222
Dipole moment mu (Debye): 1.8156
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1115.2902
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -440.244336
Internal energy at 298.15 K (Hartree): -440.234762
Enthalpy at 298.15 K (Hartree): -440.233818
Free energy at 298.15 K (Hartree): -440.277994
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -1849.696984138
Atomization energy at 298.15 K (kcal/mol): -1861.464032906
Atomization enthalpy at 298.15 K (kcal/mol): -1872.725936929
Atomization free energy at 298.15 K (kcal/mol): -1714.313172406