Molecule SMILES: CC1=NC(=N)C=CN=C1
Rotational constants A, B, C (GHz): 2.39296, 1.75085, 1.10471
Dipole moment mu (Debye): 3.0042
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1087.2148
Zero-point vibrational energy (Hartree): 0.125169
Internal energy at 0 K (Hartree): -396.9428
Internal energy at 298.15 K (Hartree): -396.934895
Enthalpy at 298.15 K (Hartree): -396.933951
Free energy at 298.15 K (Hartree): -396.975355
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1636.966413066
Atomization energy at 298.15 K (kcal/mol): -1646.226563379
Atomization enthalpy at 298.15 K (kcal/mol): -1655.116483382
Atomization free energy at 298.15 K (kcal/mol): -1527.528215957