Molecule SMILES: c1c2c(on1)CN=C2N
Rotational constants A, B, C (GHz): 3.45013, 1.5939, 1.09856
Dipole moment mu (Debye): 2.8632
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1010.9169
Zero-point vibrational energy (Hartree): 0.104038
Internal energy at 0 K (Hartree): -432.865294
Internal energy at 298.15 K (Hartree): -432.8586
Enthalpy at 298.15 K (Hartree): -432.857656
Free energy at 298.15 K (Hartree): -432.896233
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1451.997467663
Atomization energy at 298.15 K (kcal/mol): -1460.2397983781
Atomization enthalpy at 298.15 K (kcal/mol): -1467.943726371
Atomization free energy at 298.15 K (kcal/mol): -1354.66015411