Molecule SMILES: CC12COC1C1CN21
Rotational constants A, B, C (GHz): 3.07965, 2.5699, 1.92153
Dipole moment mu (Debye): 0.6116
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 766.3195
Zero-point vibrational energy (Hartree): 0.142712
Internal energy at 0 K (Hartree): -363.783327
Internal energy at 298.15 K (Hartree): -363.776673
Enthalpy at 298.15 K (Hartree): -363.775729
Free energy at 298.15 K (Hartree): -363.813634
Heat capacity at 298.15 K (cal/mol K): 26.758
Atomization energy at 0 K (kcal/mol): -1601.276211182
Atomization energy at 298.15 K (kcal/mol): -1612.209927998
Atomization enthalpy at 298.15 K (kcal/mol): -1621.693471515
Atomization free energy at 298.15 K (kcal/mol): -1486.54372064