Molecule SMILES: OC1C(=N)N2CC12C=O
Rotational constants A, B, C (GHz): 3.07555, 1.30376, 1.07785
Dipole moment mu (Debye): 4.4934
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1099.5906
Zero-point vibrational energy (Hartree): 0.110834
Internal energy at 0 K (Hartree): -453.894843
Internal energy at 298.15 K (Hartree): -453.886437
Enthalpy at 298.15 K (Hartree): -453.885493
Free energy at 298.15 K (Hartree): -453.928166
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1482.468049685
Atomization energy at 298.15 K (kcal/mol): -1490.524637736
Atomization enthalpy at 298.15 K (kcal/mol): -1498.821561734
Atomization free energy at 298.15 K (kcal/mol): -1379.993319949