Molecule SMILES: OC12COCC1N1CC21
Rotational constants A, B, C (GHz): 2.22619, 2.13007, 1.53511
Dipole moment mu (Debye): 0.907
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 925.1252
Zero-point vibrational energy (Hartree): 0.149105
Internal energy at 0 K (Hartree): -439.027927
Internal energy at 298.15 K (Hartree): -439.020688
Enthalpy at 298.15 K (Hartree): -439.019744
Free energy at 298.15 K (Hartree): -439.05913
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1714.2410088711
Atomization energy at 298.15 K (kcal/mol): -1725.696185666
Atomization enthalpy at 298.15 K (kcal/mol): -1735.772097679
Atomization free energy at 298.15 K (kcal/mol): -1590.687624316