Molecule SMILES: CCOC1C2CN2C1C
Rotational constants A, B, C (GHz): 3.03508, 1.07167, 0.9411
Dipole moment mu (Debye): 1.8275
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1370.0469
Zero-point vibrational energy (Hartree): 0.193201
Internal energy at 0 K (Hartree): -404.298284
Internal energy at 298.15 K (Hartree): -404.28868
Enthalpy at 298.15 K (Hartree): -404.287736
Free energy at 298.15 K (Hartree): -404.333198
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -2019.8830725191
Atomization energy at 298.15 K (kcal/mol): -2033.409029014
Atomization enthalpy at 298.15 K (kcal/mol): -2045.856925047
Atomization free energy at 298.15 K (kcal/mol): -1872.172473991