Molecule SMILES: CC1CN2N=CC(N)=C12
Rotational constants A, B, C (GHz): 2.66015, 1.55597, 1.04525
Dipole moment mu (Debye): 3.1772
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1152.2519
Zero-point vibrational energy (Hartree): 0.149774
Internal energy at 0 K (Hartree): -398.108714
Internal energy at 298.15 K (Hartree): -398.100277
Enthalpy at 298.15 K (Hartree): -398.099332
Free energy at 298.15 K (Hartree): -398.142231
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1740.736321378
Atomization energy at 298.15 K (kcal/mol): -1751.439742391
Atomization enthalpy at 298.15 K (kcal/mol): -1761.515026895
Atomization free energy at 298.15 K (kcal/mol): -1618.530826155