Molecule SMILES: OCC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 4.26016, 1.30826, 1.24041
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1049.7927
Zero-point vibrational energy (Hartree): 0.149073
Internal energy at 0 K (Hartree): -401.843341
Internal energy at 298.15 K (Hartree): -401.836217
Enthalpy at 298.15 K (Hartree): -401.835273
Free energy at 298.15 K (Hartree): -401.875028
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1735.0874853601
Atomization energy at 298.15 K (kcal/mol): -1746.6154531991
Atomization enthalpy at 298.15 K (kcal/mol): -1756.691365212
Atomization free energy at 298.15 K (kcal/mol): -1612.093838833