Molecule SMILES: CN1CC2(C)OC(=N)C12
Rotational constants A, B, C (GHz): 2.18487, 1.7261, 1.13515
Dipole moment mu (Debye): 3.389
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1134.6023
Zero-point vibrational energy (Hartree): 0.158322
Internal energy at 0 K (Hartree): -419.176783
Internal energy at 298.15 K (Hartree): -419.168101
Enthalpy at 298.15 K (Hartree): -419.167157
Free energy at 298.15 K (Hartree): -419.209891
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1795.37855008
Atomization energy at 298.15 K (kcal/mol): -1806.816784132
Atomization enthalpy at 298.15 K (kcal/mol): -1817.48569215
Atomization free energy at 298.15 K (kcal/mol): -1666.283006037