Molecule SMILES: CC1C(CO)N1CC#N
Rotational constants A, B, C (GHz): 2.18495, 1.37484, 0.98237
Dipole moment mu (Debye): 4.8599
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1239.4906
Zero-point vibrational energy (Hartree): 0.158041
Internal energy at 0 K (Hartree): -419.17708
Internal energy at 298.15 K (Hartree): -419.167411
Enthalpy at 298.15 K (Hartree): -419.166467
Free energy at 298.15 K (Hartree): -419.211759
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1795.564920253
Atomization energy at 298.15 K (kcal/mol): -1806.3838029221
Atomization enthalpy at 298.15 K (kcal/mol): -1817.0527109401
Atomization free energy at 298.15 K (kcal/mol): -1667.455192849