Molecule SMILES: OCC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 2.65596, 1.66995, 1.37857
Dipole moment mu (Debye): 1.3835
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 986.9101
Zero-point vibrational energy (Hartree): 0.148669
Internal energy at 0 K (Hartree): -438.977133
Internal energy at 298.15 K (Hartree): -438.969522
Enthalpy at 298.15 K (Hartree): -438.968578
Free energy at 298.15 K (Hartree): -439.009163
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1682.3673167251
Atomization energy at 298.15 K (kcal/mol): -1693.589060172
Atomization enthalpy at 298.15 K (kcal/mol): -1703.664972185
Atomization free energy at 298.15 K (kcal/mol): -1559.332882113