Molecule SMILES: CN1CC(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.58412, 1.07214, 0.86143
Dipole moment mu (Debye): 3.1106
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1293.4396
Zero-point vibrational energy (Hartree): 0.137251
Internal energy at 0 K (Hartree): -418.071504
Internal energy at 298.15 K (Hartree): -418.06287
Enthalpy at 298.15 K (Hartree): -418.061926
Free energy at 298.15 K (Hartree): -418.105208
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1729.657649983
Atomization energy at 298.15 K (kcal/mol): -1739.348898979
Atomization enthalpy at 298.15 K (kcal/mol): -1748.831814987
Atomization free energy at 298.15 K (kcal/mol): -1614.307063076