Molecule SMILES: CC1(C)C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 2.76957, 1.70383, 1.22959
Dipole moment mu (Debye): 1.6723
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1064.0387
Zero-point vibrational energy (Hartree): 0.169479
Internal energy at 0 K (Hartree): -403.058557
Internal energy at 298.15 K (Hartree): -403.050059
Enthalpy at 298.15 K (Hartree): -403.049114
Free energy at 298.15 K (Hartree): -403.090769
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1869.79484239
Atomization energy at 298.15 K (kcal/mol): -1882.237718351
Atomization enthalpy at 298.15 K (kcal/mol): -1893.498994865
Atomization free energy at 298.15 K (kcal/mol): -1733.7596763161