Molecule SMILES: CC(O)(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.11494, 1.6286, 1.23398
Dipole moment mu (Debye): 2.6214
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1099.2211
Zero-point vibrational energy (Hartree): 0.157155
Internal energy at 0 K (Hartree): -419.194565
Internal energy at 298.15 K (Hartree): -419.184762
Enthalpy at 298.15 K (Hartree): -419.183818
Free energy at 298.15 K (Hartree): -419.228639
Heat capacity at 298.15 K (cal/mol K): 36.727
Atomization energy at 0 K (kcal/mol): -1806.5369151181
Atomization energy at 298.15 K (kcal/mol): -1817.271711581
Atomization enthalpy at 298.15 K (kcal/mol): -1827.940619599
Atomization free energy at 298.15 K (kcal/mol): -1678.047544769