Molecule SMILES: CC1COC2CN(C)C12
Rotational constants A, B, C (GHz): 2.21385, 1.78354, 1.14537
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1147.7673
Zero-point vibrational energy (Hartree): 0.195163
Internal energy at 0 K (Hartree): -404.334293
Internal energy at 298.15 K (Hartree): -404.325587
Enthalpy at 298.15 K (Hartree): -404.324642
Free energy at 298.15 K (Hartree): -404.367368
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -2042.4790441001
Atomization energy at 298.15 K (kcal/mol): -2056.568503677
Atomization enthalpy at 298.15 K (kcal/mol): -2069.015772201
Atomization free energy at 298.15 K (kcal/mol): -1893.614456521