Molecule SMILES: CC1=NC=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.12652, 1.41836, 1.08451
Dipole moment mu (Debye): 3.0203
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1114.0009
Zero-point vibrational energy (Hartree): 0.125152
Internal energy at 0 K (Hartree): -396.94308
Internal energy at 298.15 K (Hartree): -396.935194
Enthalpy at 298.15 K (Hartree): -396.93425
Free energy at 298.15 K (Hartree): -396.975659
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1637.142115586
Atomization energy at 298.15 K (kcal/mol): -1646.4141885701
Atomization enthalpy at 298.15 K (kcal/mol): -1655.304108573
Atomization free energy at 298.15 K (kcal/mol): -1527.718978693