Molecule SMILES: CN=C1N=CN=CN1C
Rotational constants A, B, C (GHz): 2.68458, 1.62508, 1.02512
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1137.9658
Zero-point vibrational energy (Hartree): 0.137827
Internal energy at 0 K (Hartree): -414.226485
Internal energy at 298.15 K (Hartree): -414.218032
Enthalpy at 298.15 K (Hartree): -414.217088
Free energy at 298.15 K (Hartree): -414.260034
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1666.034512473
Atomization energy at 298.15 K (kcal/mol): -1675.838713089
Atomization enthalpy at 298.15 K (kcal/mol): -1685.321629097
Atomization free energy at 298.15 K (kcal/mol): -1550.226471505