Molecule SMILES: c1cnc-2ncnoc12
Rotational constants A, B, C (GHz): 4.00619, 1.80534, 1.24451
Dipole moment mu (Debye): 1.8969
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.1193
HOMO-LUMO gap (Hartree): 0.136
Electronic spatial extent r2 (Bohr^2): 888.3723
Zero-point vibrational energy (Hartree): 0.080162
Internal energy at 0 K (Hartree): -431.647625
Internal energy at 298.15 K (Hartree): -431.641852
Enthalpy at 298.15 K (Hartree): -431.640908
Free energy at 298.15 K (Hartree): -431.677719
Heat capacity at 298.15 K (cal/mol K): 22.664
Atomization energy at 0 K (kcal/mol): -1315.750831056
Atomization energy at 298.15 K (kcal/mol): -1322.793992072
Atomization enthalpy at 298.15 K (kcal/mol): -1329.311928055
Atomization free energy at 298.15 K (kcal/mol): -1231.25423417