Molecule SMILES: Cc1c(onn1)NC=N
Rotational constants A, B, C (GHz): 3.21495, 1.27813, 0.91981
Dipole moment mu (Debye): 6.4793
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1206.4296
Zero-point vibrational energy (Hartree): 0.111804
Internal energy at 0 K (Hartree): -450.10685
Internal energy at 298.15 K (Hartree): -450.098096
Enthalpy at 298.15 K (Hartree): -450.097152
Free energy at 298.15 K (Hartree): -450.141803
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1454.629240409
Atomization energy at 298.15 K (kcal/mol): -1462.466827819
Atomization enthalpy at 298.15 K (kcal/mol): -1470.763751817
Atomization free energy at 298.15 K (kcal/mol): -1352.817160177