Molecule SMILES: CN=C1N=CN(C)C=N1
Rotational constants A, B, C (GHz): 5.03244, 1.06281, 0.88744
Dipole moment mu (Debye): 6.6087
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1305.3147
Zero-point vibrational energy (Hartree): 0.136646
Internal energy at 0 K (Hartree): -414.212414
Internal energy at 298.15 K (Hartree): -414.203492
Enthalpy at 298.15 K (Hartree): -414.202548
Free energy at 298.15 K (Hartree): -414.247783
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1657.204833334
Atomization energy at 298.15 K (kcal/mol): -1666.714732229
Atomization enthalpy at 298.15 K (kcal/mol): -1676.197648237
Atomization free energy at 298.15 K (kcal/mol): -1542.538858746