Molecule SMILES: C1c2c(nno2)OC=N1
Rotational constants A, B, C (GHz): 3.88163, 1.70796, 1.19477
Dipole moment mu (Debye): 2.7141
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 912.7114
Zero-point vibrational energy (Hartree): 0.079472
Internal energy at 0 K (Hartree): -468.778153
Internal energy at 298.15 K (Hartree): -468.772006
Enthalpy at 298.15 K (Hartree): -468.771062
Free energy at 298.15 K (Hartree): -468.808926
Heat capacity at 298.15 K (cal/mol K): 23.212
Atomization energy at 0 K (kcal/mol): -1260.982473045
Atomization energy at 298.15 K (kcal/mol): -1267.790318186
Atomization enthalpy at 298.15 K (kcal/mol): -1274.308254169
Atomization free energy at 298.15 K (kcal/mol): -1176.655931098