Molecule SMILES: OC12C3NC1CCOC23
Rotational constants A, B, C (GHz): 2.56085, 1.71678, 1.58204
Dipole moment mu (Debye): 1.8145
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 943.3584
Zero-point vibrational energy (Hartree): 0.149721
Internal energy at 0 K (Hartree): -439.027134
Internal energy at 298.15 K (Hartree): -439.019701
Enthalpy at 298.15 K (Hartree): -439.018757
Free energy at 298.15 K (Hartree): -439.05875
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1713.743394234
Atomization energy at 298.15 K (kcal/mol): -1725.0768342831
Atomization enthalpy at 298.15 K (kcal/mol): -1735.152746296
Atomization free energy at 298.15 K (kcal/mol): -1590.449170896