Molecule SMILES: CC1(C2(N1)COC2)C
Rotational constants A, B, C (GHz): 3.59484, 1.60171, 1.39259
Dipole moment mu (Debye): 2.1521
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 975.3848
Zero-point vibrational energy (Hartree): 0.164326
Internal energy at 0 K (Hartree): -365.020132
Internal energy at 298.15 K (Hartree): -365.011725
Enthalpy at 298.15 K (Hartree): -365.010781
Free energy at 298.15 K (Hartree): -365.052646
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1749.530860013
Atomization energy at 298.15 K (kcal/mol): -1761.1416590401
Atomization enthalpy at 298.15 K (kcal/mol): -1771.811194567
Atomization free energy at 298.15 K (kcal/mol): -1622.812320062