Molecule SMILES: N=C1OCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.96449, 1.80995, 1.37756
Dipole moment mu (Debye): 4.0735
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 929.7803
Zero-point vibrational energy (Hartree): 0.125804
Internal energy at 0 K (Hartree): -437.787905
Internal energy at 298.15 K (Hartree): -437.781322
Enthalpy at 298.15 K (Hartree): -437.780378
Free energy at 298.15 K (Hartree): -437.818747
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1563.9676635871
Atomization energy at 298.15 K (kcal/mol): -1574.057380798
Atomization enthalpy at 298.15 K (kcal/mol): -1582.947300801
Atomization free energy at 298.15 K (kcal/mol): -1453.558710055