Molecule SMILES: CN1CC(=O)C1(C)C#N
Rotational constants A, B, C (GHz): 1.9148, 1.66665, 1.32789
Dipole moment mu (Debye): 3.6549
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1071.9112
Zero-point vibrational energy (Hartree): 0.133357
Internal energy at 0 K (Hartree): -418.010979
Internal energy at 298.15 K (Hartree): -418.001573
Enthalpy at 298.15 K (Hartree): -418.000629
Free energy at 298.15 K (Hartree): -418.045058
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1691.6776677581
Atomization energy at 298.15 K (kcal/mol): -1700.884479806
Atomization enthalpy at 298.15 K (kcal/mol): -1710.367395814
Atomization free energy at 298.15 K (kcal/mol): -1576.562396726