Molecule SMILES: CN1N=NC(C)=CC1=N
Rotational constants A, B, C (GHz): 3.30321, 1.3956, 0.99314
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1176.8161
Zero-point vibrational energy (Hartree): 0.136499
Internal energy at 0 K (Hartree): -414.181969
Internal energy at 298.15 K (Hartree): -414.173584
Enthalpy at 298.15 K (Hartree): -414.172639
Free energy at 298.15 K (Hartree): -414.214883
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1638.100321829
Atomization energy at 298.15 K (kcal/mol): -1647.947193057
Atomization enthalpy at 298.15 K (kcal/mol): -1657.429481556
Atomization free energy at 298.15 K (kcal/mol): -1521.893812646