Molecule SMILES: O=C1CC2C(C3CO3)N12
Rotational constants A, B, C (GHz): 3.33095, 1.20311, 1.0655
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1138.3383
Zero-point vibrational energy (Hartree): 0.123773
Internal energy at 0 K (Hartree): -437.832237
Internal energy at 298.15 K (Hartree): -437.824605
Enthalpy at 298.15 K (Hartree): -437.82366
Free energy at 298.15 K (Hartree): -437.865138
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1591.7863925751
Atomization energy at 298.15 K (kcal/mol): -1601.2178528451
Atomization enthalpy at 298.15 K (kcal/mol): -1610.107145339
Atomization free energy at 298.15 K (kcal/mol): -1482.6694800741