Molecule SMILES: O=C1NC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.71286, 1.44129, 1.25575
Dipole moment mu (Debye): 3.2947
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 935.7313
Zero-point vibrational energy (Hartree): 0.102689
Internal energy at 0 K (Hartree): -473.795682
Internal energy at 298.15 K (Hartree): -473.789375
Enthalpy at 298.15 K (Hartree): -473.78843
Free energy at 298.15 K (Hartree): -473.826509
Heat capacity at 298.15 K (cal/mol K): 25.053
Atomization energy at 0 K (kcal/mol): -1432.5145682311
Atomization energy at 298.15 K (kcal/mol): -1440.9997449291
Atomization enthalpy at 298.15 K (kcal/mol): -1448.703045413
Atomization free energy at 298.15 K (kcal/mol): -1335.211140164