Molecule SMILES: C1COc2c(nno2)N1
Rotational constants A, B, C (GHz): 3.55788, 1.67795, 1.18148
Dipole moment mu (Debye): 5.6243
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 959.3946
Zero-point vibrational energy (Hartree): 0.103136
Internal energy at 0 K (Hartree): -469.969147
Internal energy at 298.15 K (Hartree): -469.962482
Enthalpy at 298.15 K (Hartree): -469.961538
Free energy at 298.15 K (Hartree): -470.000189
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1380.4903070771
Atomization energy at 298.15 K (kcal/mol): -1388.750208044
Atomization enthalpy at 298.15 K (kcal/mol): -1396.454136037
Atomization free energy at 298.15 K (kcal/mol): -1282.9616032791