Molecule SMILES: CCOc1c(nno1)N
Rotational constants A, B, C (GHz): 3.33722, 1.08639, 0.83179
Dipole moment mu (Debye): 3.095
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1348.0385
Zero-point vibrational energy (Hartree): 0.122168
Internal energy at 0 K (Hartree): -471.172258
Internal energy at 298.15 K (Hartree): -471.162885
Enthalpy at 298.15 K (Hartree): -471.161941
Free energy at 298.15 K (Hartree): -471.207258
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1507.601667662
Atomization energy at 298.15 K (kcal/mol): -1515.9393797451
Atomization enthalpy at 298.15 K (kcal/mol): -1524.8292997481
Atomization free energy at 298.15 K (kcal/mol): -1399.1856827141