Molecule SMILES: N1C2C=CC=CC=CC12
Rotational constants A, B, C (GHz): 2.31194, 1.99147, 1.35508
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 989.6703
Zero-point vibrational energy (Hartree): 0.150687
Internal energy at 0 K (Hartree): -364.786213
Internal energy at 298.15 K (Hartree): -364.778969
Enthalpy at 298.15 K (Hartree): -364.778025
Free energy at 298.15 K (Hartree): -364.81746
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1835.915003971
Atomization energy at 298.15 K (kcal/mol): -1847.3682982391
Atomization enthalpy at 298.15 K (kcal/mol): -1857.444210252
Atomization free energy at 298.15 K (kcal/mol): -1712.901277156