Molecule SMILES: O=COC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.48832, 1.08176, 1.064
Dipole moment mu (Debye): 2.4623
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1101.4312
Zero-point vibrational energy (Hartree): 0.09961
Internal energy at 0 K (Hartree): -436.564318
Internal energy at 298.15 K (Hartree): -436.557364
Enthalpy at 298.15 K (Hartree): -436.556419
Free energy at 298.15 K (Hartree): -436.596393
Heat capacity at 298.15 K (cal/mol K): 25.944
Atomization energy at 0 K (kcal/mol): -1424.0074287181
Atomization energy at 298.15 K (kcal/mol): -1432.087234602
Atomization enthalpy at 298.15 K (kcal/mol): -1439.790535086
Atomization free energy at 298.15 K (kcal/mol): -1327.743155555