Molecule SMILES: CC1CN(C1)C1COC1
Rotational constants A, B, C (GHz): 4.31865, 0.86899, 0.81826
Dipole moment mu (Debye): 2.559
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1494.1632
Zero-point vibrational energy (Hartree): 0.194336
Internal energy at 0 K (Hartree): -404.298139
Internal energy at 298.15 K (Hartree): -404.288984
Enthalpy at 298.15 K (Hartree): -404.28804
Free energy at 298.15 K (Hartree): -404.333142
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -2019.792083714
Atomization energy at 298.15 K (kcal/mol): -2033.5997917501
Atomization enthalpy at 298.15 K (kcal/mol): -2046.047687783
Atomization free energy at 298.15 K (kcal/mol): -1872.137333487