Molecule SMILES: C1C2C=CC3NC3C12
Rotational constants A, B, C (GHz): 3.33123, 2.5947, 1.78189
Dipole moment mu (Debye): 1.466
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 770.8936
Zero-point vibrational energy (Hartree): 0.145825
Internal energy at 0 K (Hartree): -326.69974
Internal energy at 298.15 K (Hartree): -326.693689
Enthalpy at 298.15 K (Hartree): -326.692745
Free energy at 298.15 K (Hartree): -326.729519
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1685.5004691621
Atomization energy at 298.15 K (kcal/mol): -1696.8132014141
Atomization enthalpy at 298.15 K (kcal/mol): -1706.296744931
Atomization free energy at 298.15 K (kcal/mol): -1570.69267754