Molecule SMILES: N1C2C=CC3C4NC23C14
Rotational constants A, B, C (GHz): 2.71726, 1.81602, 1.24247
Dipole moment mu (Debye): 1.6579
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1001.8789
Zero-point vibrational energy (Hartree): 0.139307
Internal energy at 0 K (Hartree): -380.797521
Internal energy at 298.15 K (Hartree): -380.790231
Enthalpy at 298.15 K (Hartree): -380.789287
Free energy at 298.15 K (Hartree): -380.829378
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1694.4067043991
Atomization energy at 298.15 K (kcal/mol): -1704.9419530001
Atomization enthalpy at 298.15 K (kcal/mol): -1714.424869008
Atomization free energy at 298.15 K (kcal/mol): -1578.1531320411