Molecule SMILES: O=C1C2OC2C2CN12
Rotational constants A, B, C (GHz): 3.3205, 2.75728, 1.84926
Dipole moment mu (Debye): 3.7356
Isotropic polarizability alpha (Bohr^3): 57.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 698.4808
Zero-point vibrational energy (Hartree): 0.096712
Internal energy at 0 K (Hartree): -398.567413
Internal energy at 298.15 K (Hartree): -398.561642
Enthalpy at 298.15 K (Hartree): -398.560698
Free energy at 298.15 K (Hartree): -398.597219
Heat capacity at 298.15 K (cal/mol K): 22.489
Atomization energy at 0 K (kcal/mol): -1329.797620021
Atomization energy at 298.15 K (kcal/mol): -1337.730588799
Atomization enthalpy at 298.15 K (kcal/mol): -1344.842148296
Atomization free energy at 298.15 K (kcal/mol): -1241.236647342