Molecule SMILES: CC1C(O)C2C(O)CN12
Rotational constants A, B, C (GHz): 2.20419, 1.72233, 1.3961
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1037.0159
Zero-point vibrational energy (Hartree): 0.171744
Internal energy at 0 K (Hartree): -440.229731
Internal energy at 298.15 K (Hartree): -440.221308
Enthalpy at 298.15 K (Hartree): -440.220364
Free energy at 298.15 K (Hartree): -440.262832
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1840.5322151931
Atomization energy at 298.15 K (kcal/mol): -1853.0215268201
Atomization enthalpy at 298.15 K (kcal/mol): -1864.283430843
Atomization free energy at 298.15 K (kcal/mol): -1704.798880948