Molecule SMILES: N=C1OC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.59522, 1.48208, 1.29505
Dipole moment mu (Debye): 4.615
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 962.3211
Zero-point vibrational energy (Hartree): 0.127029
Internal energy at 0 K (Hartree): -437.855613
Internal energy at 298.15 K (Hartree): -437.849353
Enthalpy at 298.15 K (Hartree): -437.848409
Free energy at 298.15 K (Hartree): -437.886339
Heat capacity at 298.15 K (cal/mol K): 25.667
Atomization energy at 0 K (kcal/mol): -1606.455042959
Atomization energy at 298.15 K (kcal/mol): -1616.747445577
Atomization enthalpy at 298.15 K (kcal/mol): -1625.63736558
Atomization free energy at 298.15 K (kcal/mol): -1495.973298383