Molecule SMILES: C1CN=C(NC=N1)C#N
Rotational constants A, B, C (GHz): 3.65756, 1.23601, 0.96278
Dipole moment mu (Debye): 2.851
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1155.901
Zero-point vibrational energy (Hartree): 0.115293
Internal energy at 0 K (Hartree): -413.008128
Internal energy at 298.15 K (Hartree): -413.000425
Enthalpy at 298.15 K (Hartree): -412.999481
Free energy at 298.15 K (Hartree): -413.040635
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1529.356149674
Atomization energy at 298.15 K (kcal/mol): -1537.853876552
Atomization enthalpy at 298.15 K (kcal/mol): -1546.15080055
Atomization free energy at 298.15 K (kcal/mol): -1426.2652061