Molecule SMILES: OC12C3CN3C3C1OC23
Rotational constants A, B, C (GHz): 3.03985, 2.02088, 1.51419
Dipole moment mu (Debye): 0.8162
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 863.067
Zero-point vibrational energy (Hartree): 0.125453
Internal energy at 0 K (Hartree): -437.777315
Internal energy at 298.15 K (Hartree): -437.771051
Enthalpy at 298.15 K (Hartree): -437.770107
Free energy at 298.15 K (Hartree): -437.807513
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1557.322343277
Atomization energy at 298.15 K (kcal/mol): -1567.6122358591
Atomization enthalpy at 298.15 K (kcal/mol): -1576.502155862
Atomization free energy at 298.15 K (kcal/mol): -1446.509273949