Molecule SMILES: CCOC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 5.6852, 0.70904, 0.69037
Dipole moment mu (Debye): 2.424
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1726.1662
Zero-point vibrational energy (Hartree): 0.193373
Internal energy at 0 K (Hartree): -404.305291
Internal energy at 298.15 K (Hartree): -404.295787
Enthalpy at 298.15 K (Hartree): -404.294843
Free energy at 298.15 K (Hartree): -404.34032
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -2024.2800280821
Atomization energy at 298.15 K (kcal/mol): -2037.8687354771
Atomization enthalpy at 298.15 K (kcal/mol): -2050.31663151
Atomization free energy at 298.15 K (kcal/mol): -1876.641593089