Molecule SMILES: CN=c1ccocc1N
Rotational constants A, B, C (GHz): 2.61215, 1.53656, 0.97436
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1175.0574
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -418.029671
Internal energy at 298.15 K (Hartree): -418.02138
Enthalpy at 298.15 K (Hartree): -418.020436
Free energy at 298.15 K (Hartree): -418.062392
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1703.407065986
Atomization energy at 298.15 K (kcal/mol): -1713.3135505691
Atomization enthalpy at 298.15 K (kcal/mol): -1722.796466577
Atomization free energy at 298.15 K (kcal/mol): -1587.439637732