Molecule SMILES: CN1C2CCOC(=N)C12
Rotational constants A, B, C (GHz): 2.19197, 1.87999, 1.34514
Dipole moment mu (Debye): 3.4538
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1025.3382
Zero-point vibrational energy (Hartree): 0.161298
Internal energy at 0 K (Hartree): -419.189432
Internal energy at 298.15 K (Hartree): -419.181396
Enthalpy at 298.15 K (Hartree): -419.180452
Free energy at 298.15 K (Hartree): -419.221982
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1803.3159114211
Atomization energy at 298.15 K (kcal/mol): -1815.1595162871
Atomization enthalpy at 298.15 K (kcal/mol): -1825.828424305
Atomization free energy at 298.15 K (kcal/mol): -1673.870217356