Molecule SMILES: CC(C)c1cocn1
Rotational constants A, B, C (GHz): 4.39183, 1.5115, 1.217
Dipole moment mu (Debye): 1.1935
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1004.4381
Zero-point vibrational energy (Hartree): 0.142876
Internal energy at 0 K (Hartree): -363.904058
Internal energy at 298.15 K (Hartree): -363.896356
Enthalpy at 298.15 K (Hartree): -363.895412
Free energy at 298.15 K (Hartree): -363.936357
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1677.0360002611
Atomization energy at 298.15 K (kcal/mol): -1687.3120876451
Atomization enthalpy at 298.15 K (kcal/mol): -1696.795631162
Atomization free energy at 298.15 K (kcal/mol): -1563.553507647