Molecule SMILES: CN1N=NC=C(C)C1=N
Rotational constants A, B, C (GHz): 2.4869, 1.81183, 1.062
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1103.6979
Zero-point vibrational energy (Hartree): 0.136721
Internal energy at 0 K (Hartree): -414.178122
Internal energy at 298.15 K (Hartree): -414.169862
Enthalpy at 298.15 K (Hartree): -414.168918
Free energy at 298.15 K (Hartree): -414.210783
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1635.686294706
Atomization energy at 298.15 K (kcal/mol): -1645.611604559
Atomization enthalpy at 298.15 K (kcal/mol): -1655.094520567
Atomization free energy at 298.15 K (kcal/mol): -1519.321025746