Molecule SMILES: N=C1OC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.87632, 1.62566, 1.49757
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 889.8347
Zero-point vibrational energy (Hartree): 0.127855
Internal energy at 0 K (Hartree): -437.876797
Internal energy at 298.15 K (Hartree): -437.870835
Enthalpy at 298.15 K (Hartree): -437.869891
Free energy at 298.15 K (Hartree): -437.907002
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1619.7481936151
Atomization energy at 298.15 K (kcal/mol): -1630.227593915
Atomization enthalpy at 298.15 K (kcal/mol): -1639.117513918
Atomization free energy at 298.15 K (kcal/mol): -1508.93951685