Molecule SMILES: O=C1OC2C3NC3C12
Rotational constants A, B, C (GHz): 4.41189, 2.12184, 1.90935
Dipole moment mu (Debye): 5.5755
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 706.1096
Zero-point vibrational energy (Hartree): 0.096867
Internal energy at 0 K (Hartree): -398.553233
Internal energy at 298.15 K (Hartree): -398.547567
Enthalpy at 298.15 K (Hartree): -398.546623
Free energy at 298.15 K (Hartree): -398.582957
Heat capacity at 298.15 K (cal/mol K): 22.337
Atomization energy at 0 K (kcal/mol): -1320.899542401
Atomization energy at 298.15 K (kcal/mol): -1328.898399624
Atomization enthalpy at 298.15 K (kcal/mol): -1336.009959121
Atomization free energy at 298.15 K (kcal/mol): -1232.287113984