Molecule SMILES: CC(C(O)C#N)N1CC1
Rotational constants A, B, C (GHz): 2.40745, 1.19069, 1.03161
Dipole moment mu (Debye): 4.9266
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1252.4959
Zero-point vibrational energy (Hartree): 0.158128
Internal energy at 0 K (Hartree): -419.178524
Internal energy at 298.15 K (Hartree): -419.168942
Enthalpy at 298.15 K (Hartree): -419.167998
Free energy at 298.15 K (Hartree): -419.213984
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1796.471043249
Atomization energy at 298.15 K (kcal/mol): -1807.344519201
Atomization enthalpy at 298.15 K (kcal/mol): -1818.013427219
Atomization free energy at 298.15 K (kcal/mol): -1668.851400374