Molecule SMILES: COc1c(nno1)N
Rotational constants A, B, C (GHz): 3.53457, 1.93783, 1.27026
Dipole moment mu (Debye): 2.7384
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 896.9788
Zero-point vibrational energy (Hartree): 0.093998
Internal energy at 0 K (Hartree): -431.87769
Internal energy at 298.15 K (Hartree): -431.869661
Enthalpy at 298.15 K (Hartree): -431.868717
Free energy at 298.15 K (Hartree): -431.910353
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1226.948267412
Atomization energy at 298.15 K (kcal/mol): -1233.46306585
Atomization enthalpy at 298.15 K (kcal/mol): -1240.574625347
Atomization free energy at 298.15 K (kcal/mol): -1139.5638741081