Molecule SMILES: OCC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.59494, 1.35784, 1.29861
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1023.5517
Zero-point vibrational energy (Hartree): 0.149596
Internal energy at 0 K (Hartree): -439.01983
Internal energy at 298.15 K (Hartree): -439.01262
Enthalpy at 298.15 K (Hartree): -439.011676
Free energy at 298.15 K (Hartree): -439.051733
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1709.1600684981
Atomization energy at 298.15 K (kcal/mol): -1720.6334430541
Atomization enthalpy at 298.15 K (kcal/mol): -1730.709355067
Atomization free energy at 298.15 K (kcal/mol): -1586.0459402431