Molecule SMILES: Cc1nc([nH]n1)NC=N
Rotational constants A, B, C (GHz): 5.61108, 1.00118, 0.85408
Dipole moment mu (Debye): 4.0302
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1313.1419
Zero-point vibrational energy (Hartree): 0.127076
Internal energy at 0 K (Hartree): -430.295585
Internal energy at 298.15 K (Hartree): -430.287376
Enthalpy at 298.15 K (Hartree): -430.286432
Free energy at 298.15 K (Hartree): -430.328651
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1560.791213029
Atomization energy at 298.15 K (kcal/mol): -1569.859345588
Atomization enthalpy at 298.15 K (kcal/mol): -1578.749265591
Atomization free energy at 298.15 K (kcal/mol): -1451.057459181