Molecule SMILES: C1NC11CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.2923, 1.37169, 1.133
Dipole moment mu (Debye): 2.4473
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1053.8502
Zero-point vibrational energy (Hartree): 0.127404
Internal energy at 0 K (Hartree): -396.897302
Internal energy at 298.15 K (Hartree): -396.890331
Enthalpy at 298.15 K (Hartree): -396.889387
Free energy at 298.15 K (Hartree): -396.929061
Heat capacity at 298.15 K (cal/mol K): 26.778
Atomization energy at 0 K (kcal/mol): -1608.416008584
Atomization energy at 298.15 K (kcal/mol): -1618.262252303
Atomization enthalpy at 298.15 K (kcal/mol): -1627.152172306
Atomization free energy at 298.15 K (kcal/mol): -1498.478314311