Molecule SMILES: O=C1C=CC2CN=CN12
Rotational constants A, B, C (GHz): 3.0673, 1.82632, 1.22891
Dipole moment mu (Debye): 3.9029
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 954.8704
Zero-point vibrational energy (Hartree): 0.11603
Internal energy at 0 K (Hartree): -416.856776
Internal energy at 298.15 K (Hartree): -416.85018
Enthalpy at 298.15 K (Hartree): -416.849236
Free energy at 298.15 K (Hartree): -416.88799
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1595.2565173451
Atomization energy at 298.15 K (kcal/mol): -1604.4495241951
Atomization enthalpy at 298.15 K (kcal/mol): -1612.746448193
Atomization free energy at 298.15 K (kcal/mol): -1491.7143948