Molecule SMILES: N=C1OCC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.43632, 1.67486, 1.13409
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 985.2748
Zero-point vibrational energy (Hartree): 0.105273
Internal energy at 0 K (Hartree): -432.912733
Internal energy at 298.15 K (Hartree): -432.906271
Enthalpy at 298.15 K (Hartree): -432.905327
Free energy at 298.15 K (Hartree): -432.943636
Heat capacity at 298.15 K (cal/mol K): 25.089
Atomization energy at 0 K (kcal/mol): -1481.765867114
Atomization energy at 298.15 K (kcal/mol): -1490.153779917
Atomization enthalpy at 298.15 K (kcal/mol): -1497.85770791
Atomization free energy at 298.15 K (kcal/mol): -1384.4059632371