Molecule SMILES: O=CC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 4.12093, 1.56398, 1.38434
Dipole moment mu (Debye): 2.5189
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 897.1322
Zero-point vibrational energy (Hartree): 0.100763
Internal energy at 0 K (Hartree): -436.582175
Internal energy at 298.15 K (Hartree): -436.575849
Enthalpy at 298.15 K (Hartree): -436.574905
Free energy at 298.15 K (Hartree): -436.613158
Heat capacity at 298.15 K (cal/mol K): 24.653
Atomization energy at 0 K (kcal/mol): -1435.2128569311
Atomization energy at 298.15 K (kcal/mol): -1443.6867384671
Atomization enthalpy at 298.15 K (kcal/mol): -1451.39066646
Atomization free energy at 298.15 K (kcal/mol): -1338.26334394