Molecule SMILES: CC1(C)COC2CN1C2
Rotational constants A, B, C (GHz): 2.57535, 1.59853, 1.53606
Dipole moment mu (Debye): 0.3566
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1032.533
Zero-point vibrational energy (Hartree): 0.195387
Internal energy at 0 K (Hartree): -404.310641
Internal energy at 298.15 K (Hartree): -404.302448
Enthalpy at 298.15 K (Hartree): -404.301504
Free energy at 298.15 K (Hartree): -404.34257
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -2027.637201232
Atomization energy at 298.15 K (kcal/mol): -2042.0485729261
Atomization enthalpy at 298.15 K (kcal/mol): -2054.496468959
Atomization free energy at 298.15 K (kcal/mol): -1878.0534883391