Molecule SMILES: COC12CN(C)C1C2C
Rotational constants A, B, C (GHz): 2.73799, 1.2568, 1.04506
Dipole moment mu (Debye): 1.7295
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1271.2568
Zero-point vibrational energy (Hartree): 0.192131
Internal energy at 0 K (Hartree): -404.283873
Internal energy at 298.15 K (Hartree): -404.273928
Enthalpy at 298.15 K (Hartree): -404.272984
Free energy at 298.15 K (Hartree): -404.318453
Heat capacity at 298.15 K (cal/mol K): 36.727
Atomization energy at 0 K (kcal/mol): -2010.8400403201
Atomization energy at 298.15 K (kcal/mol): -2024.152016246
Atomization enthalpy at 298.15 K (kcal/mol): -2036.599912279
Atomization free energy at 298.15 K (kcal/mol): -1862.919853786