Molecule SMILES: CC(C)N1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.11429, 1.33255, 1.2245
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1126.844
Zero-point vibrational energy (Hartree): 0.168704
Internal energy at 0 K (Hartree): -403.043522
Internal energy at 298.15 K (Hartree): -403.034886
Enthalpy at 298.15 K (Hartree): -403.033942
Free energy at 298.15 K (Hartree): -403.077033
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1860.360244575
Atomization energy at 298.15 K (kcal/mol): -1872.716524294
Atomization enthalpy at 298.15 K (kcal/mol): -1883.978428317
Atomization free energy at 298.15 K (kcal/mol): -1725.140212692