Molecule SMILES: O=COC1CNC1C=O
Rotational constants A, B, C (GHz): 2.37939, 1.36906, 0.94408
Dipole moment mu (Debye): 5.943
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1200.4033
Zero-point vibrational energy (Hartree): 0.122225
Internal energy at 0 K (Hartree): -475.014899
Internal energy at 298.15 K (Hartree): -475.005952
Enthalpy at 298.15 K (Hartree): -475.005007
Free energy at 298.15 K (Hartree): -475.050152
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1569.7325887701
Atomization energy at 298.15 K (kcal/mol): -1578.338247196
Atomization enthalpy at 298.15 K (kcal/mol): -1587.22753969
Atomization free energy at 298.15 K (kcal/mol): -1461.8355537651