Molecule SMILES: CN=C1NC=NC(C)=N1
Rotational constants A, B, C (GHz): 2.9459, 1.36516, 0.9437
Dipole moment mu (Debye): 2.0918
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1228.1089
Zero-point vibrational energy (Hartree): 0.137184
Internal energy at 0 K (Hartree): -414.239702
Internal energy at 298.15 K (Hartree): -414.231063
Enthalpy at 298.15 K (Hartree): -414.230119
Free energy at 298.15 K (Hartree): -414.273448
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1674.328298926
Atomization energy at 298.15 K (kcal/mol): -1684.015782868
Atomization enthalpy at 298.15 K (kcal/mol): -1693.498698876
Atomization free energy at 298.15 K (kcal/mol): -1558.643877231