Molecule SMILES: OCC12COC1C(=N)O2
Rotational constants A, B, C (GHz): 2.7933, 1.43248, 1.0997
Dipole moment mu (Debye): 2.0495
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1090.8771
Zero-point vibrational energy (Hartree): 0.12399
Internal energy at 0 K (Hartree): -474.979309
Internal energy at 298.15 K (Hartree): -474.971321
Enthalpy at 298.15 K (Hartree): -474.970376
Free energy at 298.15 K (Hartree): -475.012257
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1547.3995434601
Atomization energy at 298.15 K (kcal/mol): -1556.606983017
Atomization enthalpy at 298.15 K (kcal/mol): -1565.496275511
Atomization free energy at 298.15 K (kcal/mol): -1438.05610021