Molecule SMILES: CC1=CN=CC(=N)C=N1
Rotational constants A, B, C (GHz): 3.25102, 1.38194, 1.03535
Dipole moment mu (Debye): 1.1048
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1139.736
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -396.936059
Internal energy at 298.15 K (Hartree): -396.928158
Enthalpy at 298.15 K (Hartree): -396.927214
Free energy at 298.15 K (Hartree): -396.968692
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1632.736374897
Atomization energy at 298.15 K (kcal/mol): -1641.9990352461
Atomization enthalpy at 298.15 K (kcal/mol): -1650.888955249
Atomization free energy at 298.15 K (kcal/mol): -1523.34712349