Molecule SMILES: CC1OCC2N(C)C12C
Rotational constants A, B, C (GHz): 1.84972, 1.81285, 1.51086
Dipole moment mu (Debye): 0.7155
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1084.2966
Zero-point vibrational energy (Hartree): 0.193569
Internal energy at 0 K (Hartree): -404.332032
Internal energy at 298.15 K (Hartree): -404.322742
Enthalpy at 298.15 K (Hartree): -404.321798
Free energy at 298.15 K (Hartree): -404.365185
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -2041.0602462511
Atomization energy at 298.15 K (kcal/mol): -2054.783240572
Atomization enthalpy at 298.15 K (kcal/mol): -2067.231136605
Atomization free energy at 298.15 K (kcal/mol): -1892.244604374