Molecule SMILES: N=C1CC2(O1)C1CC2O1
Rotational constants A, B, C (GHz): 4.81429, 1.21228, 1.0898
Dipole moment mu (Debye): 2.9046
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1092.6957
Zero-point vibrational energy (Hartree): 0.124277
Internal energy at 0 K (Hartree): -437.806857
Internal energy at 298.15 K (Hartree): -437.799882
Enthalpy at 298.15 K (Hartree): -437.798938
Free energy at 298.15 K (Hartree): -437.838346
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1575.860214155
Atomization energy at 298.15 K (kcal/mol): -1585.703947838
Atomization enthalpy at 298.15 K (kcal/mol): -1594.593867841
Atomization free energy at 298.15 K (kcal/mol): -1465.857258946