Molecule SMILES: C1C2C=CC3C=CC1N23
Rotational constants A, B, C (GHz): 2.67969, 2.3844, 1.57112
Dipole moment mu (Debye): 1.3968
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 874.4529
Zero-point vibrational energy (Hartree): 0.151798
Internal energy at 0 K (Hartree): -364.805594
Internal energy at 298.15 K (Hartree): -364.799452
Enthalpy at 298.15 K (Hartree): -364.798508
Free energy at 298.15 K (Hartree): -364.835765
Heat capacity at 298.15 K (cal/mol K): 26.259
Atomization energy at 0 K (kcal/mol): -1848.0767559
Atomization energy at 298.15 K (kcal/mol): -1860.2215650861
Atomization enthalpy at 298.15 K (kcal/mol): -1870.297477099
Atomization free energy at 298.15 K (kcal/mol): -1724.3878294011