Molecule SMILES: CC1COC11CN2CC12
Rotational constants A, B, C (GHz): 2.96302, 1.41353, 1.21426
Dipole moment mu (Debye): 2.9893
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1109.098
Zero-point vibrational energy (Hartree): 0.170978
Internal energy at 0 K (Hartree): -403.082748
Internal energy at 298.15 K (Hartree): -403.074531
Enthalpy at 298.15 K (Hartree): -403.073587
Free energy at 298.15 K (Hartree): -403.115769
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1884.974912609
Atomization energy at 298.15 K (kcal/mol): -1897.594118599
Atomization enthalpy at 298.15 K (kcal/mol): -1908.856022622
Atomization free energy at 298.15 K (kcal/mol): -1749.447401316