Molecule SMILES: CC(C)OCC1(C)CN1
Rotational constants A, B, C (GHz): 3.21436, 0.85298, 0.75544
Dipole moment mu (Debye): 2.5462
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1646.3452
Zero-point vibrational energy (Hartree): 0.215092
Internal energy at 0 K (Hartree): -405.528974
Internal energy at 298.15 K (Hartree): -405.518059
Enthalpy at 298.15 K (Hartree): -405.517115
Free energy at 298.15 K (Hartree): -405.565621
Heat capacity at 298.15 K (cal/mol K): 39.899
Atomization energy at 0 K (kcal/mol): -2164.3005038151
Atomization energy at 298.15 K (kcal/mol): -2178.780901499
Atomization enthalpy at 298.15 K (kcal/mol): -2192.414789542
Atomization free energy at 298.15 K (kcal/mol): -2004.306416612