Molecule SMILES: CN1N=CN=C(C)C1=N
Rotational constants A, B, C (GHz): 2.54855, 1.80579, 1.07093
Dipole moment mu (Debye): 1.9157
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1097.0056
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -414.202784
Internal energy at 298.15 K (Hartree): -414.194481
Enthalpy at 298.15 K (Hartree): -414.193537
Free energy at 298.15 K (Hartree): -414.235646
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1651.161921664
Atomization energy at 298.15 K (kcal/mol): -1661.06024863
Atomization enthalpy at 298.15 K (kcal/mol): -1670.543164638
Atomization free energy at 298.15 K (kcal/mol): -1534.922782013