Molecule SMILES: CC1CN2C1=NCC2=N
Rotational constants A, B, C (GHz): 3.43412, 1.3428, 1.03298
Dipole moment mu (Debye): 1.8988
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1168.7271
Zero-point vibrational energy (Hartree): 0.149523
Internal energy at 0 K (Hartree): -398.12978
Internal energy at 298.15 K (Hartree): -398.121692
Enthalpy at 298.15 K (Hartree): -398.120748
Free energy at 298.15 K (Hartree): -398.162856
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1753.955425972
Atomization energy at 298.15 K (kcal/mol): -1764.877847626
Atomization enthalpy at 298.15 K (kcal/mol): -1774.953759639
Atomization free energy at 298.15 K (kcal/mol): -1631.47319928