Molecule SMILES: CN=c1cconc1
Rotational constants A, B, C (GHz): 5.16761, 1.5756, 1.21668
Dipole moment mu (Debye): 0.4121
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 941.0939
Zero-point vibrational energy (Hartree): 0.10739
Internal energy at 0 K (Hartree): -378.688103
Internal energy at 298.15 K (Hartree): -378.681027
Enthalpy at 298.15 K (Hartree): -378.680083
Free energy at 298.15 K (Hartree): -378.719829
Heat capacity at 298.15 K (cal/mol K): 25.565
Atomization energy at 0 K (kcal/mol): -1393.260742736
Atomization energy at 298.15 K (kcal/mol): -1401.263365013
Atomization enthalpy at 298.15 K (kcal/mol): -1408.967920515
Atomization free energy at 298.15 K (kcal/mol): -1299.167023204