Molecule SMILES: CC(C)OCC1CN1
Rotational constants A, B, C (GHz): 5.02297, 0.90751, 0.85537
Dipole moment mu (Debye): 2.5345
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1432.6234
Zero-point vibrational energy (Hartree): 0.1873
Internal energy at 0 K (Hartree): -366.23135
Internal energy at 298.15 K (Hartree): -366.221862
Enthalpy at 298.15 K (Hartree): -366.220918
Free energy at 298.15 K (Hartree): -366.266387
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1881.7294360611
Atomization energy at 298.15 K (kcal/mol): -1894.439003347
Atomization enthalpy at 298.15 K (kcal/mol): -1906.294530884
Atomization free energy at 298.15 K (kcal/mol): -1743.223139545