Molecule SMILES: CC(O)C1(CC1N)C#N
Rotational constants A, B, C (GHz): 1.87181, 1.51365, 1.15053
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1177.7662
Zero-point vibrational energy (Hartree): 0.158163
Internal energy at 0 K (Hartree): -419.202331
Internal energy at 298.15 K (Hartree): -419.192326
Enthalpy at 298.15 K (Hartree): -419.191382
Free energy at 298.15 K (Hartree): -419.23714
Heat capacity at 298.15 K (cal/mol K): 36.756
Atomization energy at 0 K (kcal/mol): -1811.4101500121
Atomization energy at 298.15 K (kcal/mol): -1822.018189657
Atomization enthalpy at 298.15 K (kcal/mol): -1832.687097675
Atomization free energy at 298.15 K (kcal/mol): -1683.381998778