Molecule SMILES: Cc1c(con1)NC=N
Rotational constants A, B, C (GHz): 3.09118, 1.27387, 0.90723
Dipole moment mu (Debye): 5.0132
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1228.1691
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -434.067449
Internal energy at 298.15 K (Hartree): -434.059035
Enthalpy at 298.15 K (Hartree): -434.058091
Free energy at 298.15 K (Hartree): -434.100803
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1578.5089296441
Atomization energy at 298.15 K (kcal/mol): -1587.449050367
Atomization enthalpy at 298.15 K (kcal/mol): -1596.33897037
Atomization free energy at 298.15 K (kcal/mol): -1469.316088554