Molecule SMILES: O=C1OC2CNCC1O2
Rotational constants A, B, C (GHz): 2.65426, 1.85808, 1.6371
Dipole moment mu (Debye): 4.2095
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 882.4287
Zero-point vibrational energy (Hartree): 0.127809
Internal energy at 0 K (Hartree): -475.057102
Internal energy at 298.15 K (Hartree): -475.050558
Enthalpy at 298.15 K (Hartree): -475.049613
Free energy at 298.15 K (Hartree): -475.087911
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1596.215351097
Atomization energy at 298.15 K (kcal/mol): -1606.32891365
Atomization enthalpy at 298.15 K (kcal/mol): -1615.218206144
Atomization free energy at 298.15 K (kcal/mol): -1485.5296660961