Molecule SMILES: O=C1OC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.72471, 1.47573, 1.29042
Dipole moment mu (Debye): 4.4738
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 923.6949
Zero-point vibrational energy (Hartree): 0.103535
Internal energy at 0 K (Hartree): -473.793667
Internal energy at 298.15 K (Hartree): -473.787722
Enthalpy at 298.15 K (Hartree): -473.786777
Free energy at 298.15 K (Hartree): -473.824102
Heat capacity at 298.15 K (cal/mol K): 23.812
Atomization energy at 0 K (kcal/mol): -1431.2501375961
Atomization energy at 298.15 K (kcal/mol): -1439.9624725521
Atomization enthalpy at 298.15 K (kcal/mol): -1447.665773036
Atomization free energy at 298.15 K (kcal/mol): -1333.700726001