Molecule SMILES: CN=c1[nH]c(no1)CN
Rotational constants A, B, C (GHz): 6.33947, 0.85145, 0.76065
Dipole moment mu (Debye): 2.5076
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1480.5152
Zero-point vibrational energy (Hartree): 0.135905
Internal energy at 0 K (Hartree): -451.30846
Internal energy at 298.15 K (Hartree): -451.298888
Enthalpy at 298.15 K (Hartree): -451.297944
Free energy at 298.15 K (Hartree): -451.346914
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1580.798709985
Atomization energy at 298.15 K (kcal/mol): -1589.900100521
Atomization enthalpy at 298.15 K (kcal/mol): -1599.383016529
Atomization free energy at 298.15 K (kcal/mol): -1467.81257699