Molecule SMILES: N=C1NC=C(N=C1)C#N
Rotational constants A, B, C (GHz): 5.71807, 1.05236, 0.88879
Dipole moment mu (Debye): 4.2075
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1194.4394
Zero-point vibrational energy (Hartree): 0.09237
Internal energy at 0 K (Hartree): -411.833415
Internal energy at 298.15 K (Hartree): -411.826341
Enthalpy at 298.15 K (Hartree): -411.825397
Free energy at 298.15 K (Hartree): -411.865195
Heat capacity at 298.15 K (cal/mol K): 26.499
Atomization energy at 0 K (kcal/mol): -1420.064789671
Atomization energy at 298.15 K (kcal/mol): -1427.180114222
Atomization enthalpy at 298.15 K (kcal/mol): -1434.29104621
Atomization free energy at 298.15 K (kcal/mol): -1329.888608826