Molecule SMILES: CN=C(c1ccco1)N
Rotational constants A, B, C (GHz): 4.32404, 1.06617, 0.86722
Dipole moment mu (Debye): 2.8459
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1314.5503
Zero-point vibrational energy (Hartree): 0.136542
Internal energy at 0 K (Hartree): -418.037962
Internal energy at 298.15 K (Hartree): -418.029392
Enthalpy at 298.15 K (Hartree): -418.028448
Free energy at 298.15 K (Hartree): -418.071496
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1708.609743105
Atomization energy at 298.15 K (kcal/mol): -1718.341152677
Atomization enthalpy at 298.15 K (kcal/mol): -1727.824068685
Atomization free energy at 298.15 K (kcal/mol): -1593.152479668