Molecule SMILES: OCC12COC(=N)C1O2
Rotational constants A, B, C (GHz): 4.29616, 1.12279, 1.00012
Dipole moment mu (Debye): 2.1275
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1166.4476
Zero-point vibrational energy (Hartree): 0.124566
Internal energy at 0 K (Hartree): -475.009112
Internal energy at 298.15 K (Hartree): -475.00112
Enthalpy at 298.15 K (Hartree): -475.000176
Free energy at 298.15 K (Hartree): -475.042089
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1566.1011941871
Atomization energy at 298.15 K (kcal/mol): -1575.306123708
Atomization enthalpy at 298.15 K (kcal/mol): -1584.196043711
Atomization free energy at 298.15 K (kcal/mol): -1456.775948698