Molecule SMILES: c12nnnn1nno2
Rotational constants A, B, C (GHz): 5.97654, 2.46725, 1.74633
Dipole moment mu (Debye): 2.184
Isotropic polarizability alpha (Bohr^3): 46.36
HOMO energy (Hartree): -0.327
LUMO energy (Hartree): -0.1152
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 619.5816
Zero-point vibrational energy (Hartree): 0.037876
Internal energy at 0 K (Hartree): -441.632177
Internal energy at 298.15 K (Hartree): -441.627357
Enthalpy at 298.15 K (Hartree): -441.626412
Free energy at 298.15 K (Hartree): -441.661154
Heat capacity at 298.15 K (cal/mol K): 17.478
Atomization energy at 0 K (kcal/mol): -764.09260894
Atomization energy at 298.15 K (kcal/mol): -768.177065021
Atomization enthalpy at 298.15 K (kcal/mol): -772.323016984
Atomization free energy at 298.15 K (kcal/mol): -707.154324807