Molecule SMILES: N=COC1CCC2NC12
Rotational constants A, B, C (GHz): 4.25164, 0.96734, 0.86418
Dipole moment mu (Debye): 4.4589
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1358.4084
Zero-point vibrational energy (Hartree): 0.161078
Internal energy at 0 K (Hartree): -419.188743
Internal energy at 298.15 K (Hartree): -419.180515
Enthalpy at 298.15 K (Hartree): -419.179571
Free energy at 298.15 K (Hartree): -419.22265
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1802.88355772
Atomization energy at 298.15 K (kcal/mol): -1814.606680858
Atomization enthalpy at 298.15 K (kcal/mol): -1825.275588876
Atomization free energy at 298.15 K (kcal/mol): -1674.289393368