Molecule SMILES: CC1N(C)C11CC2OC12
Rotational constants A, B, C (GHz): 2.99496, 1.29167, 1.15351
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1161.7448
Zero-point vibrational energy (Hartree): 0.169145
Internal energy at 0 K (Hartree): -403.07251
Internal energy at 298.15 K (Hartree): -403.063627
Enthalpy at 298.15 K (Hartree): -403.062682
Free energy at 298.15 K (Hartree): -403.105839
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1878.5504754671
Atomization energy at 298.15 K (kcal/mol): -1890.7517604631
Atomization enthalpy at 298.15 K (kcal/mol): -1902.013036977
Atomization free energy at 298.15 K (kcal/mol): -1743.216236946