Molecule SMILES: CN1CC(C#N)C1CO
Rotational constants A, B, C (GHz): 2.21853, 1.3695, 0.94173
Dipole moment mu (Debye): 4.024
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1258.8932
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -419.189348
Internal energy at 298.15 K (Hartree): -419.17989
Enthalpy at 298.15 K (Hartree): -419.178946
Free energy at 298.15 K (Hartree): -419.224235
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1803.263200665
Atomization energy at 298.15 K (kcal/mol): -1814.214487733
Atomization enthalpy at 298.15 K (kcal/mol): -1824.883395751
Atomization free energy at 298.15 K (kcal/mol): -1675.2839951331