Molecule SMILES: O=C1NC2C3NC2C3N1
Rotational constants A, B, C (GHz): 4.60147, 1.413, 1.23272
Dipole moment mu (Debye): 2.9487
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 979.1819
Zero-point vibrational energy (Hartree): 0.127942
Internal energy at 0 K (Hartree): -434.045787
Internal energy at 298.15 K (Hartree): -434.03894
Enthalpy at 298.15 K (Hartree): -434.037996
Free energy at 298.15 K (Hartree): -434.077299
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1564.915829686
Atomization energy at 298.15 K (kcal/mol): -1574.839257012
Atomization enthalpy at 298.15 K (kcal/mol): -1583.729177015
Atomization free energy at 298.15 K (kcal/mol): -1454.567117018