Molecule SMILES: CN=c1cccno1
Rotational constants A, B, C (GHz): 5.03941, 1.68719, 1.27398
Dipole moment mu (Debye): 2.7609
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 912.5971
Zero-point vibrational energy (Hartree): 0.107177
Internal energy at 0 K (Hartree): -378.698244
Internal energy at 298.15 K (Hartree): -378.691111
Enthalpy at 298.15 K (Hartree): -378.690167
Free energy at 298.15 K (Hartree): -378.729974
Heat capacity at 298.15 K (cal/mol K): 25.673
Atomization energy at 0 K (kcal/mol): -1399.624311505
Atomization energy at 298.15 K (kcal/mol): -1407.591165769
Atomization enthalpy at 298.15 K (kcal/mol): -1415.295721271
Atomization free energy at 298.15 K (kcal/mol): -1305.533102009