Molecule SMILES: CC(C)OC1CN2CC12
Rotational constants A, B, C (GHz): 3.74396, 0.95856, 0.85151
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1445.4901
Zero-point vibrational energy (Hartree): 0.193092
Internal energy at 0 K (Hartree): -404.298454
Internal energy at 298.15 K (Hartree): -404.28905
Enthalpy at 298.15 K (Hartree): -404.288106
Free energy at 298.15 K (Hartree): -404.333223
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -2019.9897490491
Atomization energy at 298.15 K (kcal/mol): -2033.641207344
Atomization enthalpy at 298.15 K (kcal/mol): -2046.0891033771
Atomization free energy at 298.15 K (kcal/mol): -1872.188161716