Molecule SMILES: COC12CN(C1C)C2C
Rotational constants A, B, C (GHz): 1.96623, 1.58813, 1.18332
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1206.3713
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -404.268191
Internal energy at 298.15 K (Hartree): -404.258437
Enthalpy at 298.15 K (Hartree): -404.257493
Free energy at 298.15 K (Hartree): -404.302694
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -2000.999444182
Atomization energy at 298.15 K (kcal/mol): -2014.431274327
Atomization enthalpy at 298.15 K (kcal/mol): -2026.87917036
Atomization free energy at 298.15 K (kcal/mol): -1853.030939455