Molecule SMILES: OCC1(O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.12507, 1.2318, 1.0991
Dipole moment mu (Debye): 2.5113
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1120.0917
Zero-point vibrational energy (Hartree): 0.12317
Internal energy at 0 K (Hartree): -474.975376
Internal energy at 298.15 K (Hartree): -474.967153
Enthalpy at 298.15 K (Hartree): -474.966208
Free energy at 298.15 K (Hartree): -475.008203
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1544.9315505631
Atomization energy at 298.15 K (kcal/mol): -1553.991525505
Atomization enthalpy at 298.15 K (kcal/mol): -1562.880817999
Atomization free energy at 298.15 K (kcal/mol): -1435.512178724