Molecule SMILES: c1nc-2ncnoc2n1
Rotational constants A, B, C (GHz): 4.06503, 1.8628, 1.27742
Dipole moment mu (Debye): 0.6289
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.1349
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 854.9961
Zero-point vibrational energy (Hartree): 0.068878
Internal energy at 0 K (Hartree): -447.707888
Internal energy at 298.15 K (Hartree): -447.702315
Enthalpy at 298.15 K (Hartree): -447.701371
Free energy at 298.15 K (Hartree): -447.737853
Heat capacity at 298.15 K (cal/mol K): 21.406
Atomization energy at 0 K (kcal/mol): -1204.962234579
Atomization energy at 298.15 K (kcal/mol): -1211.241717142
Atomization enthalpy at 298.15 K (kcal/mol): -1217.16665712
Atomization free energy at 298.15 K (kcal/mol): -1126.762062999