Molecule SMILES: OC1C=CC2CN2C1=N
Rotational constants A, B, C (GHz): 2.75521, 1.74887, 1.1787
Dipole moment mu (Debye): 3.4836
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1023.2589
Zero-point vibrational energy (Hartree): 0.137858
Internal energy at 0 K (Hartree): -417.986885
Internal energy at 298.15 K (Hartree): -417.979388
Enthalpy at 298.15 K (Hartree): -417.978443
Free energy at 298.15 K (Hartree): -418.018678
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1676.558465912
Atomization energy at 298.15 K (kcal/mol): -1686.963192641
Atomization enthalpy at 298.15 K (kcal/mol): -1696.44548114
Atomization free energy at 298.15 K (kcal/mol): -1560.0087093061