Molecule SMILES: c1nnc2n1cno2
Rotational constants A, B, C (GHz): 5.85056, 2.35348, 1.67834
Dipole moment mu (Debye): 5.2823
Isotropic polarizability alpha (Bohr^3): 52.52
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 664.5243
Zero-point vibrational energy (Hartree): 0.063245
Internal energy at 0 K (Hartree): -409.600485
Internal energy at 298.15 K (Hartree): -409.595523
Enthalpy at 298.15 K (Hartree): -409.594579
Free energy at 298.15 K (Hartree): -409.629543
Heat capacity at 298.15 K (cal/mol K): 18.757
Atomization energy at 0 K (kcal/mol): -1041.4139364
Atomization energy at 298.15 K (kcal/mol): -1047.187646709
Atomization enthalpy at 298.15 K (kcal/mol): -1052.520218191
Atomization free energy at 298.15 K (kcal/mol): -971.771732562