Molecule SMILES: CCOC1CC2NC2C1
Rotational constants A, B, C (GHz): 4.54492, 0.83783, 0.78425
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1550.3825
Zero-point vibrational energy (Hartree): 0.195065
Internal energy at 0 K (Hartree): -404.328412
Internal energy at 298.15 K (Hartree): -404.319358
Enthalpy at 298.15 K (Hartree): -404.318414
Free energy at 298.15 K (Hartree): -404.363239
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -2038.7886636711
Atomization energy at 298.15 K (kcal/mol): -2052.6597501161
Atomization enthalpy at 298.15 K (kcal/mol): -2065.107646149
Atomization free energy at 298.15 K (kcal/mol): -1891.0234718601