Molecule SMILES: CC1OC2CN(C2)C1C
Rotational constants A, B, C (GHz): 2.38254, 1.8098, 1.31863
Dipole moment mu (Debye): 0.257
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1067.2677
Zero-point vibrational energy (Hartree): 0.195741
Internal energy at 0 K (Hartree): -404.310822
Internal energy at 298.15 K (Hartree): -404.302554
Enthalpy at 298.15 K (Hartree): -404.30161
Free energy at 298.15 K (Hartree): -404.343382
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -2027.750780361
Atomization energy at 298.15 K (kcal/mol): -2042.11508888
Atomization enthalpy at 298.15 K (kcal/mol): -2054.562984913
Atomization free energy at 298.15 K (kcal/mol): -1878.563025647