Molecule SMILES: Cc1c(onn1)N=CN
Rotational constants A, B, C (GHz): 3.42069, 1.10482, 0.83945
Dipole moment mu (Debye): 6.4625
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1304.2431
Zero-point vibrational energy (Hartree): 0.111362
Internal energy at 0 K (Hartree): -450.125881
Internal energy at 298.15 K (Hartree): -450.11672
Enthalpy at 298.15 K (Hartree): -450.115776
Free energy at 298.15 K (Hartree): -450.160787
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1466.571364188
Atomization energy at 298.15 K (kcal/mol): -1474.153555435
Atomization enthalpy at 298.15 K (kcal/mol): -1482.450479433
Atomization free energy at 298.15 K (kcal/mol): -1364.7297910331