Molecule SMILES: C1CN1c2c(nno2)N
Rotational constants A, B, C (GHz): 3.15954, 1.40219, 1.05012
Dipole moment mu (Debye): 3.9812
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1103.6507
Zero-point vibrational energy (Hartree): 0.112952
Internal energy at 0 K (Hartree): -450.063224
Internal energy at 298.15 K (Hartree): -450.055336
Enthalpy at 298.15 K (Hartree): -450.054391
Free energy at 298.15 K (Hartree): -450.096422
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1427.253532775
Atomization energy at 298.15 K (kcal/mol): -1435.634542979
Atomization enthalpy at 298.15 K (kcal/mol): -1443.930839468
Atomization free energy at 298.15 K (kcal/mol): -1324.340174248