Molecule SMILES: Cc1cc(on1)N=CN
Rotational constants A, B, C (GHz): 7.32042, 0.81014, 0.73279
Dipole moment mu (Debye): 3.8866
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1507.2898
Zero-point vibrational energy (Hartree): 0.123996
Internal energy at 0 K (Hartree): -434.084638
Internal energy at 298.15 K (Hartree): -434.075651
Enthalpy at 298.15 K (Hartree): -434.074707
Free energy at 298.15 K (Hartree): -434.118849
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1589.295181845
Atomization energy at 298.15 K (kcal/mol): -1597.875739911
Atomization enthalpy at 298.15 K (kcal/mol): -1606.765659914
Atomization free energy at 298.15 K (kcal/mol): -1480.640115968