Molecule SMILES: Cc1nc(on1)N=CN
Rotational constants A, B, C (GHz): 7.25113, 0.84437, 0.75986
Dipole moment mu (Debye): 4.6305
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1446.2199
Zero-point vibrational energy (Hartree): 0.112634
Internal energy at 0 K (Hartree): -450.151981
Internal energy at 298.15 K (Hartree): -450.143172
Enthalpy at 298.15 K (Hartree): -450.142228
Free energy at 298.15 K (Hartree): -450.186633
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1482.949349088
Atomization energy at 298.15 K (kcal/mol): -1490.752423503
Atomization enthalpy at 298.15 K (kcal/mol): -1499.049347501
Atomization free energy at 298.15 K (kcal/mol): -1380.948388647