Molecule SMILES: c1c(onn1)N
Rotational constants A, B, C (GHz): 9.94981, 3.71927, 2.71196
Dipole moment mu (Debye): 5.0217
Isotropic polarizability alpha (Bohr^3): 41.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 438.4749
Zero-point vibrational energy (Hartree): 0.061867
Internal energy at 0 K (Hartree): -317.386479
Internal energy at 298.15 K (Hartree): -317.381399
Enthalpy at 298.15 K (Hartree): -317.380455
Free energy at 298.15 K (Hartree): -317.414547
Heat capacity at 298.15 K (cal/mol K): 18.297
Atomization energy at 0 K (kcal/mol): -863.423518586
Atomization energy at 298.15 K (kcal/mol): -868.23400258
Atomization enthalpy at 298.15 K (kcal/mol): -872.974833075
Atomization free energy at 298.15 K (kcal/mol): -805.036943681