Molecule SMILES: COCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.93711, 1.06845, 0.8868
Dipole moment mu (Debye): 2.2713
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1357.8039
Zero-point vibrational energy (Hartree): 0.157775
Internal energy at 0 K (Hartree): -419.167096
Internal energy at 298.15 K (Hartree): -419.15716
Enthalpy at 298.15 K (Hartree): -419.156216
Free energy at 298.15 K (Hartree): -419.203119
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1789.2998703971
Atomization energy at 298.15 K (kcal/mol): -1799.951208163
Atomization enthalpy at 298.15 K (kcal/mol): -1810.620116181
Atomization free energy at 298.15 K (kcal/mol): -1662.0335150891