Molecule SMILES: OC12C=CCC1NC2=N
Rotational constants A, B, C (GHz): 2.76566, 1.64184, 1.36039
Dipole moment mu (Debye): 3.1333
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 990.1797
Zero-point vibrational energy (Hartree): 0.137143
Internal energy at 0 K (Hartree): -418.00837
Internal energy at 298.15 K (Hartree): -418.00059
Enthalpy at 298.15 K (Hartree): -417.999646
Free energy at 298.15 K (Hartree): -418.040284
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1690.0404967771
Atomization energy at 298.15 K (kcal/mol): -1700.267638459
Atomization enthalpy at 298.15 K (kcal/mol): -1709.750554467
Atomization free energy at 298.15 K (kcal/mol): -1573.56666876