Molecule SMILES: O=C1OC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.68716, 1.59088, 1.51653
Dipole moment mu (Debye): 6.6196
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 876.6205
Zero-point vibrational energy (Hartree): 0.103183
Internal energy at 0 K (Hartree): -473.816998
Internal energy at 298.15 K (Hartree): -473.810877
Enthalpy at 298.15 K (Hartree): -473.809933
Free energy at 298.15 K (Hartree): -473.847665
Heat capacity at 298.15 K (cal/mol K): 24.248
Atomization energy at 0 K (kcal/mol): -1445.8905500751
Atomization energy at 298.15 K (kcal/mol): -1454.492443447
Atomization enthalpy at 298.15 K (kcal/mol): -1462.19637144
Atomization free energy at 298.15 K (kcal/mol): -1348.4867205681