Molecule SMILES: Cc1nc(no1)N=CN
Rotational constants A, B, C (GHz): 7.06866, 0.83092, 0.75559
Dipole moment mu (Debye): 2.5854
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1458.4684
Zero-point vibrational energy (Hartree): 0.112701
Internal energy at 0 K (Hartree): -450.148323
Internal energy at 298.15 K (Hartree): -450.139597
Enthalpy at 298.15 K (Hartree): -450.138653
Free energy at 298.15 K (Hartree): -450.182433
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1480.653921166
Atomization energy at 298.15 K (kcal/mol): -1488.509078828
Atomization enthalpy at 298.15 K (kcal/mol): -1496.806002826
Atomization free energy at 298.15 K (kcal/mol): -1378.312850847