Molecule SMILES: Cc1[nH]nc(n1)N=CN
Rotational constants A, B, C (GHz): 6.86456, 0.82883, 0.74888
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1482.9304
Zero-point vibrational energy (Hartree): 0.125772
Internal energy at 0 K (Hartree): -430.291404
Internal energy at 298.15 K (Hartree): -430.282505
Enthalpy at 298.15 K (Hartree): -430.281561
Free energy at 298.15 K (Hartree): -430.326385
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1558.1675979
Atomization energy at 298.15 K (kcal/mol): -1566.802749249
Atomization enthalpy at 298.15 K (kcal/mol): -1575.692669252
Atomization free energy at 298.15 K (kcal/mol): -1449.635523787