Molecule SMILES: CC1CN(C)C11COC1
Rotational constants A, B, C (GHz): 1.96236, 1.72017, 1.13589
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1185.4981
Zero-point vibrational energy (Hartree): 0.19349
Internal energy at 0 K (Hartree): -404.303025
Internal energy at 298.15 K (Hartree): -404.293718
Enthalpy at 298.15 K (Hartree): -404.292774
Free energy at 298.15 K (Hartree): -404.337162
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2022.858092688
Atomization energy at 298.15 K (kcal/mol): -2036.5704193561
Atomization enthalpy at 298.15 K (kcal/mol): -2049.018315389
Atomization free energy at 298.15 K (kcal/mol): -1874.659919667