Molecule SMILES: OC1C2OC2CNC1=O
Rotational constants A, B, C (GHz): 2.53587, 1.81914, 1.23105
Dipole moment mu (Debye): 4.7094
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 989.5267
Zero-point vibrational energy (Hartree): 0.125939
Internal energy at 0 K (Hartree): -475.041666
Internal energy at 298.15 K (Hartree): -475.034195
Enthalpy at 298.15 K (Hartree): -475.033251
Free energy at 298.15 K (Hartree): -475.073662
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1586.5291221731
Atomization energy at 298.15 K (kcal/mol): -1596.060983883
Atomization enthalpy at 298.15 K (kcal/mol): -1604.950903886
Atomization free energy at 298.15 K (kcal/mol): -1476.5882903551