Molecule SMILES: OC1C2C3CN3C1C2O
Rotational constants A, B, C (GHz): 2.71587, 1.73685, 1.34826
Dipole moment mu (Debye): 1.7359
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 977.2799
Zero-point vibrational energy (Hartree): 0.149023
Internal energy at 0 K (Hartree): -439.00839
Internal energy at 298.15 K (Hartree): -439.000847
Enthalpy at 298.15 K (Hartree): -438.999903
Free energy at 298.15 K (Hartree): -439.039875
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1701.9813655381
Atomization energy at 298.15 K (kcal/mol): -1713.245779597
Atomization enthalpy at 298.15 K (kcal/mol): -1723.32169161
Atomization free energy at 298.15 K (kcal/mol): -1578.604938521