Molecule SMILES: c1nc2c(o1)c(no2)N
Rotational constants A, B, C (GHz): 3.60447, 1.69545, 1.15463
Dipole moment mu (Debye): 4.1645
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 944.6004
Zero-point vibrational energy (Hartree): 0.080458
Internal energy at 0 K (Hartree): -468.786483
Internal energy at 298.15 K (Hartree): -468.780148
Enthalpy at 298.15 K (Hartree): -468.779204
Free energy at 298.15 K (Hartree): -468.817164
Heat capacity at 298.15 K (cal/mol K): 24.428
Atomization energy at 0 K (kcal/mol): -1266.209623015
Atomization energy at 298.15 K (kcal/mol): -1272.899496464
Atomization enthalpy at 298.15 K (kcal/mol): -1279.417432447
Atomization free energy at 298.15 K (kcal/mol): -1181.82535024