Molecule SMILES: O=C1NC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.84681, 1.66098, 1.2029
Dipole moment mu (Debye): 6.5335
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 996.4002
Zero-point vibrational energy (Hartree): 0.114788
Internal energy at 0 K (Hartree): -453.962422
Internal energy at 298.15 K (Hartree): -453.955185
Enthalpy at 298.15 K (Hartree): -453.954241
Free energy at 298.15 K (Hartree): -453.994389
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1524.874480396
Atomization energy at 298.15 K (kcal/mol): -1533.664626468
Atomization enthalpy at 298.15 K (kcal/mol): -1541.961550466
Atomization free energy at 298.15 K (kcal/mol): -1421.548848456