Molecule SMILES: c1(nc2n(n1)nno2)N
Rotational constants A, B, C (GHz): 5.65165, 1.40946, 1.12878
Dipole moment mu (Debye): 3.12
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 950.2693
Zero-point vibrational energy (Hartree): 0.067764
Internal energy at 0 K (Hartree): -480.987965
Internal energy at 298.15 K (Hartree): -480.981638
Enthalpy at 298.15 K (Hartree): -480.980694
Free energy at 298.15 K (Hartree): -481.018531
Heat capacity at 298.15 K (cal/mol K): 24.115
Atomization energy at 0 K (kcal/mol): -1083.16211017
Atomization energy at 298.15 K (kcal/mol): -1088.967195929
Atomization enthalpy at 298.15 K (kcal/mol): -1094.892135907
Atomization free energy at 298.15 K (kcal/mol): -1004.722857661