Molecule SMILES: COC(C)(C)C1CN1C
Rotational constants A, B, C (GHz): 2.35962, 1.26994, 1.06164
Dipole moment mu (Debye): 2.2017
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1304.853
Zero-point vibrational energy (Hartree): 0.214189
Internal energy at 0 K (Hartree): -405.501217
Internal energy at 298.15 K (Hartree): -405.490247
Enthalpy at 298.15 K (Hartree): -405.489303
Free energy at 298.15 K (Hartree): -405.537049
Heat capacity at 298.15 K (cal/mol K): 40.667
Atomization energy at 0 K (kcal/mol): -2146.8827365021
Atomization energy at 298.15 K (kcal/mol): -2161.3286211911
Atomization enthalpy at 298.15 K (kcal/mol): -2174.962509234
Atomization free energy at 298.15 K (kcal/mol): -1986.3772294641