Molecule SMILES: OC12COC1CC21CN1
Rotational constants A, B, C (GHz): 2.67327, 1.60269, 1.35817
Dipole moment mu (Debye): 1.1962
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1005.3412
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -439.01387
Internal energy at 298.15 K (Hartree): -439.006004
Enthalpy at 298.15 K (Hartree): -439.00506
Free energy at 298.15 K (Hartree): -439.046071
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1705.4201148581
Atomization energy at 298.15 K (kcal/mol): -1716.4818435101
Atomization enthalpy at 298.15 K (kcal/mol): -1726.557755523
Atomization free energy at 298.15 K (kcal/mol): -1582.492984285