Molecule SMILES: CCN=c1cccno1
Rotational constants A, B, C (GHz): 3.96527, 1.10515, 0.92882
Dipole moment mu (Debye): 2.7027
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1272.3413
Zero-point vibrational energy (Hartree): 0.135947
Internal energy at 0 K (Hartree): -417.988208
Internal energy at 298.15 K (Hartree): -417.979911
Enthalpy at 298.15 K (Hartree): -417.978967
Free energy at 298.15 K (Hartree): -418.021798
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1677.388660319
Atomization energy at 298.15 K (kcal/mol): -1687.291379848
Atomization enthalpy at 298.15 K (kcal/mol): -1696.774295856
Atomization free energy at 298.15 K (kcal/mol): -1561.966537386