Molecule SMILES: CC1OC2CN(C)C12C
Rotational constants A, B, C (GHz): 2.21503, 1.51968, 1.41099
Dipole moment mu (Debye): 2.1926
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1119.3085
Zero-point vibrational energy (Hartree): 0.192544
Internal energy at 0 K (Hartree): -404.309042
Internal energy at 298.15 K (Hartree): -404.299622
Enthalpy at 298.15 K (Hartree): -404.298677
Free energy at 298.15 K (Hartree): -404.342584
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -2026.633814341
Atomization energy at 298.15 K (kcal/mol): -2040.275232492
Atomization enthalpy at 298.15 K (kcal/mol): -2052.722501016
Atomization free energy at 298.15 K (kcal/mol): -1878.062273465