Molecule SMILES: ON=C1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.88782, 1.34599, 1.13072
Dipole moment mu (Debye): 1.6409
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1081.5108
Zero-point vibrational energy (Hartree): 0.110936
Internal energy at 0 K (Hartree): -453.84786
Internal energy at 298.15 K (Hartree): -453.839652
Enthalpy at 298.15 K (Hartree): -453.838708
Free energy at 298.15 K (Hartree): -453.881584
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1452.985794338
Atomization energy at 298.15 K (kcal/mol): -1461.166629171
Atomization enthalpy at 298.15 K (kcal/mol): -1469.463553169
Atomization free energy at 298.15 K (kcal/mol): -1350.762695711