Molecule SMILES: OCC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 3.7677, 1.39169, 1.26125
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1029.3909
Zero-point vibrational energy (Hartree): 0.148592
Internal energy at 0 K (Hartree): -439.002717
Internal energy at 298.15 K (Hartree): -438.995325
Enthalpy at 298.15 K (Hartree): -438.994381
Free energy at 298.15 K (Hartree): -439.034725
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1698.4215069811
Atomization energy at 298.15 K (kcal/mol): -1709.780674899
Atomization enthalpy at 298.15 K (kcal/mol): -1719.856586912
Atomization free energy at 298.15 K (kcal/mol): -1575.373267171