Molecule SMILES: c1nc2n(n1)c(no2)O
Rotational constants A, B, C (GHz): 3.61972, 1.83284, 1.21674
Dipole moment mu (Debye): 2.6283
Isotropic polarizability alpha (Bohr^3): 57.18
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 886.8592
Zero-point vibrational energy (Hartree): 0.068717
Internal energy at 0 K (Hartree): -484.840334
Internal energy at 298.15 K (Hartree): -484.834369
Enthalpy at 298.15 K (Hartree): -484.833425
Free energy at 298.15 K (Hartree): -484.870754
Heat capacity at 298.15 K (cal/mol K): 22.637
Atomization energy at 0 K (kcal/mol): -1151.39743883
Atomization energy at 298.15 K (kcal/mol): -1157.430310356
Atomization enthalpy at 298.15 K (kcal/mol): -1163.355250334
Atomization free energy at 298.15 K (kcal/mol): -1073.226760173