Molecule SMILES: O=CC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 3.4669, 1.4317, 1.13366
Dipole moment mu (Debye): 4.823
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1039.9359
Zero-point vibrational energy (Hartree): 0.114058
Internal energy at 0 K (Hartree): -416.808826
Internal energy at 298.15 K (Hartree): -416.801556
Enthalpy at 298.15 K (Hartree): -416.800611
Free energy at 298.15 K (Hartree): -416.841439
Heat capacity at 298.15 K (cal/mol K): 26.398
Atomization energy at 0 K (kcal/mol): -1565.1674607951
Atomization energy at 298.15 K (kcal/mol): -1573.937526579
Atomization enthalpy at 298.15 K (kcal/mol): -1582.233823068
Atomization free energy at 298.15 K (kcal/mol): -1462.503223341