Molecule SMILES: OCC1NC11COC1
Rotational constants A, B, C (GHz): 5.50015, 1.15449, 1.08131
Dipole moment mu (Debye): 1.46
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1099.5675
Zero-point vibrational energy (Hartree): 0.142241
Internal energy at 0 K (Hartree): -400.936179
Internal energy at 298.15 K (Hartree): -400.928274
Enthalpy at 298.15 K (Hartree): -400.92733
Free energy at 298.15 K (Hartree): -400.969025
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1560.516364087
Atomization energy at 298.15 K (kcal/mol): -1570.664439635
Atomization enthalpy at 298.15 K (kcal/mol): -1580.147983152
Atomization free energy at 298.15 K (kcal/mol): -1447.121095224