Molecule SMILES: CN1CC1C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.97258, 0.96519, 0.90672
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1352.2863
Zero-point vibrational energy (Hartree): 0.159228
Internal energy at 0 K (Hartree): -419.162522
Internal energy at 298.15 K (Hartree): -419.1536
Enthalpy at 298.15 K (Hartree): -419.152656
Free energy at 298.15 K (Hartree): -419.196803
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1786.4296442311
Atomization energy at 298.15 K (kcal/mol): -1797.717276123
Atomization enthalpy at 298.15 K (kcal/mol): -1808.386184141
Atomization free energy at 298.15 K (kcal/mol): -1658.070168245