Molecule SMILES: O=C1NC2COCC2O1
Rotational constants A, B, C (GHz): 3.35443, 1.47476, 1.28314
Dipole moment mu (Debye): 5.099
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 989.259
Zero-point vibrational energy (Hartree): 0.127447
Internal energy at 0 K (Hartree): -475.07849
Internal energy at 298.15 K (Hartree): -475.071488
Enthalpy at 298.15 K (Hartree): -475.070544
Free energy at 298.15 K (Hartree): -475.110411
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1609.636513589
Atomization energy at 298.15 K (kcal/mol): -1619.46267702
Atomization enthalpy at 298.15 K (kcal/mol): -1628.352597023
Atomization free energy at 298.15 K (kcal/mol): -1499.648618596