Molecule SMILES: COC(C)C1CN1
Rotational constants A, B, C (GHz): 4.08934, 2.01464, 1.57298
Dipole moment mu (Debye): 2.5209
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 847.01
Zero-point vibrational energy (Hartree): 0.159514
Internal energy at 0 K (Hartree): -326.940196
Internal energy at 298.15 K (Hartree): -326.932053
Enthalpy at 298.15 K (Hartree): -326.931108
Free energy at 298.15 K (Hartree): -326.97263
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1603.2183515371
Atomization energy at 298.15 K (kcal/mol): -1614.105632687
Atomization enthalpy at 298.15 K (kcal/mol): -1624.182172209
Atomization free energy at 298.15 K (kcal/mol): -1485.576729271