Molecule SMILES: CCN=c1cconc1
Rotational constants A, B, C (GHz): 5.00045, 0.89911, 0.76937
Dipole moment mu (Debye): 0.5146
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1454.0964
Zero-point vibrational energy (Hartree): 0.135763
Internal energy at 0 K (Hartree): -417.979506
Internal energy at 298.15 K (Hartree): -417.971171
Enthalpy at 298.15 K (Hartree): -417.970227
Free energy at 298.15 K (Hartree): -418.013617
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1671.9280770011
Atomization energy at 298.15 K (kcal/mol): -1681.8069511881
Atomization enthalpy at 298.15 K (kcal/mol): -1691.289867196
Atomization free energy at 298.15 K (kcal/mol): -1556.832886257